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CHEMDIV-ZINC04757611

 MMsINC code: MMs00947429
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1
InChI:   InChI=1/C25H29N3O3/c1-16-9-11-28(12-10-16)24-13-17(2)20-15-19(6-7-21(20)27-24)26-25(29)18-5-8-22(30-3)23(14-18)31-4/h5-8,13-16H,9-12H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -6.02613  SlogP: 5.04902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186718  Sterimol/B1: 2.24412  Sterimol/B2: 3.14081  Sterimol/B3: 4.7879
  Sterimol/B4: 7.04112  Sterimol/L: 23.159 
 
 Surface and Volume Properties
  Accessible surface: 732.163  Positive charged surface: 543.331  Negative charged surface: 184.162  Volume: 417.625
  Hydrophobic surface: 633.052  Hydrophilic surface: 99.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.