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CHEMBRIDGE-ZINC04710848

MMsINC code: MMs00779412

Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C(=O)c1cc(NC(=O)c2ccc(cc2)C(C)C)c(N2CCN(CC2)C(=O)C)cc1)C
InChI:   InChI=1/C24H29N3O4/c1-16(2)18-5-7-19(8-6-18)23(29)25-21-15-20(24(30)31-4)9-10-22(21)27-13-11-26(12-14-27)17(3)28/h5-10,15-16H,11-14H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=174.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.39115  SlogP: 3.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630999  Sterimol/B1: 2.07414  Sterimol/B2: 5.40849  Sterimol/B3: 7.72585
  Sterimol/B4: 8.75425  Sterimol/L: 17.1599 
 
 Surface and Volume Properties
  Accessible surface: 741.021  Positive charged surface: 510.612  Negative charged surface: 230.41  Volume: 416.5
  Hydrophobic surface: 580.666  Hydrophilic surface: 160.355
 
 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.