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PUBCHEM-ZINC02116621

 MMsINC code: MMs02873493
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(N2CCC2=O)C(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C23H25N3O3/c1-14-7-5-6-8-18(14)24-23(28)22(26-12-11-20(26)27)21-15(2)25(3)19-10-9-16(29-4)13-17(19)21/h5-10,13,22H,11-12H2,1-4H3,(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.16036  SlogP: 4.17054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161812  Sterimol/B1: 2.19307  Sterimol/B2: 3.50588  Sterimol/B3: 6.75072
  Sterimol/B4: 8.59356  Sterimol/L: 14.1846 
 
 Surface and Volume Properties
  Accessible surface: 643.858  Positive charged surface: 391.143  Negative charged surface: 177.808  Volume: 383.625
  Hydrophobic surface: 572.499  Hydrophilic surface: 71.359
 
 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.