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CHEMDIV-ZINC03030600

 MMsINC code: MMs00905243
Type: Neutral
Formula: C23H28N2O2
SMILES:   O=C1N(C2=C(CCCC2)C(=C1)c1ccccc1)CC(=O)N1CCCCCC1
InChI:   InChI=1/C23H28N2O2/c26-22-16-20(18-10-4-3-5-11-18)19-12-6-7-13-21(19)25(22)17-23(27)24-14-8-1-2-9-15-24/h3-5,10-11,16H,1-2,6-9,12-15,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.3224  SlogP: 4.1429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877349  Sterimol/B1: 2.5735  Sterimol/B2: 3.81534  Sterimol/B3: 4.11042
  Sterimol/B4: 7.39867  Sterimol/L: 17.3387 
 
 Surface and Volume Properties
  Accessible surface: 623.947  Positive charged surface: 428.646  Negative charged surface: 195.302  Volume: 368.125
  Hydrophobic surface: 570.824  Hydrophilic surface: 53.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.