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CHEMDIV-ZINC06725126

 MMsINC code: MMs01002220
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(C)c1ccc(cc1)CCC(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1
InChI:   InChI=1/C24H29N3O2/c1-5-27(6-2)23-15-17(3)21-16-19(10-13-22(21)26-23)25-24(28)14-9-18-7-11-20(29-4)12-8-18/h7-8,10-13,15-16H,5-6,9,14H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.30419  SlogP: 4.96929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234494  Sterimol/B1: 2.20325  Sterimol/B2: 2.56714  Sterimol/B3: 4.92022
  Sterimol/B4: 7.07997  Sterimol/L: 22.581 
 
 Surface and Volume Properties
  Accessible surface: 724.186  Positive charged surface: 506.008  Negative charged surface: 212.999  Volume: 403.125
  Hydrophobic surface: 600.508  Hydrophilic surface: 123.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.