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ANALYTICONDISCOVERY-ZINC03841675

 MMsINC code: MMs00028404
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(Cc1cccnc1)c1cc(c2c(C(O)C(CC2)C(C(=O)NC2CC2)C)c1C)C
InChI:   InChI=1/C24H30N2O3/c1-14-11-21(29-13-17-5-4-10-25-12-17)16(3)22-19(14)8-9-20(23(22)27)15(2)24(28)26-18-6-7-18/h4-5,10-12,15,18,20,23,27H,6-9,13H2,1-3H3,(H,26,28)/t15-,20+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -3.93449  SlogP: 4.14981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323504  Sterimol/B1: 1.97637  Sterimol/B2: 3.2922  Sterimol/B3: 3.90333
  Sterimol/B4: 8.06519  Sterimol/L: 21.5348 
 
 Surface and Volume Properties
  Accessible surface: 700.736  Positive charged surface: 491.895  Negative charged surface: 208.841  Volume: 397.125
  Hydrophobic surface: 571.367  Hydrophilic surface: 129.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.