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CHEMDIV-ZINC03022117

MMsINC code: MMs00903060

Type: Neutral
Formula: C23H29N3O2
SMILES:   O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCCCC)cc1
InChI:   InChI=1/C23H29N3O2/c1-4-6-7-8-15-24-23(27)18-9-14-22-21(16-18)25-17(3)26(22)19-10-12-20(13-11-19)28-5-2/h9-14,16H,4-8,15H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -6.1131  SlogP: 5.04272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178131  Sterimol/B1: 3.36159  Sterimol/B2: 3.60987  Sterimol/B3: 3.81204
  Sterimol/B4: 8.85593  Sterimol/L: 22.8481 
 
 Surface and Volume Properties
  Accessible surface: 741.21  Positive charged surface: 511.569  Negative charged surface: 229.641  Volume: 396.75
  Hydrophobic surface: 619.437  Hydrophilic surface: 121.773
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.