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PUBCHEM-ZINC02114633

 MMsINC code: MMs02873380
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(N2CCC2=O)C(=O)Nc2c(cccc2C)C)cc1
InChI:   InChI=1/C24H27N3O3/c1-14-7-6-8-15(2)22(14)25-24(29)23(27-12-11-20(27)28)21-16(3)26(4)19-10-9-17(30-5)13-18(19)21/h6-10,13,23H,11-12H2,1-5H3,(H,25,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.32083  SlogP: 4.47896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148483  Sterimol/B1: 2.50081  Sterimol/B2: 3.36661  Sterimol/B3: 5.47147
  Sterimol/B4: 9.56257  Sterimol/L: 13.882 
 
 Surface and Volume Properties
  Accessible surface: 637.012  Positive charged surface: 391.344  Negative charged surface: 175.678  Volume: 399.625
  Hydrophobic surface: 573.352  Hydrophilic surface: 63.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.