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CHEMDIV-ZINC03895929

 MMsINC code: MMs00917680
Type: Neutral
Formula: C23H36N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)Nc1ccc(cc1)C(C)C)C1CCC(CC1)C
InChI:   InChI=1/C23H36N2O2/c1-6-17(5)21(25-22(26)19-9-7-16(4)8-10-19)23(27)24-20-13-11-18(12-14-20)15(2)3/h11-17,19,21H,6-10H2,1-5H3,(H,24,27)(H,25,26)/t16-,17-,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.553 g/mol  logS: -6.87961  SlogP: 5.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814584  Sterimol/B1: 1.969  Sterimol/B2: 3.65331  Sterimol/B3: 4.58408
  Sterimol/B4: 10.657  Sterimol/L: 17.9807 
 
 Surface and Volume Properties
  Accessible surface: 692.617  Positive charged surface: 489.123  Negative charged surface: 203.495  Volume: 398.75
  Hydrophobic surface: 554.467  Hydrophilic surface: 138.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.