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ANALYTICONDISCOVERY-ZINC05396407

 MMsINC code: MMs00035790
Type: Neutral
Formula: C23H28N6O2
SMILES:   O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NCc2ncccc2)C1
InChI:   InChI=1/C23H28N6O2/c1-28(12-17-7-3-2-4-8-17)13-19-14-29(27-26-19)21-16-31-22-20(15-30-23(21)22)25-11-18-9-5-6-10-24-18/h2-10,14,20-23,25H,11-13,15-16H2,1H3/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -2.04004  SlogP: 2.6969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466817  Sterimol/B1: 3.25978  Sterimol/B2: 4.74248  Sterimol/B3: 4.79397
  Sterimol/B4: 5.41452  Sterimol/L: 22.1832 
 
 Surface and Volume Properties
  Accessible surface: 740.194  Positive charged surface: 512.721  Negative charged surface: 227.474  Volume: 412.875
  Hydrophobic surface: 614.907  Hydrophilic surface: 125.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00035791
ANALYTICONDISCOVERY-ZINC05396407