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ANALYTICONDISCOVERY-ZINC05434154

 MMsINC code: MMs00038045
Type: Neutral
Formula: C25H30N6O4
SMILES:   O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)Nc2ccc(OC)cc2)C1
InChI:   InChI=1/C25H30N6O4/c1-30(12-17-6-4-3-5-7-17)13-19-14-31(29-28-19)22-16-35-23-21(15-34-24(22)23)27-25(32)26-18-8-10-20(33-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H2,26,27,32)/t21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.553 g/mol  logS: -3.49845  SlogP: 3.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372588  Sterimol/B1: 3.43309  Sterimol/B2: 3.64438  Sterimol/B3: 5.16765
  Sterimol/B4: 6.21675  Sterimol/L: 26.6702 
 
 Surface and Volume Properties
  Accessible surface: 813.013  Positive charged surface: 569.343  Negative charged surface: 243.669  Volume: 453.5
  Hydrophobic surface: 653.991  Hydrophilic surface: 159.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00038046
ANALYTICONDISCOVERY-ZINC05434154