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CHEMDIV-ZINC06940744

 MMsINC code: MMs01066063
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(N1CCC(=CC1)c1c2c([nH]c1)cccc2)CCC(=O)NC1CCCCC1
InChI:   InChI=1/C23H29N3O2/c27-22(25-18-6-2-1-3-7-18)10-11-23(28)26-14-12-17(13-15-26)20-16-24-21-9-5-4-8-19(20)21/h4-5,8-9,12,16,18,24H,1-3,6-7,10-11,13-15H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.66864  SlogP: 4.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302797  Sterimol/B1: 2.64137  Sterimol/B2: 2.72346  Sterimol/B3: 4.26756
  Sterimol/B4: 8.61216  Sterimol/L: 20.2952 
 
 Surface and Volume Properties
  Accessible surface: 701.902  Positive charged surface: 500.929  Negative charged surface: 196.533  Volume: 383.625
  Hydrophobic surface: 571.929  Hydrophilic surface: 129.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.