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COMGENEX-ZINC06776777

 MMsINC code: MMs01209040
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CC(N(C(=O)CC(C)C)C12CC(CCC2)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H32N2O3/c1-16(2)12-20(25)24-19(15-27-22(24)11-7-8-17(3)13-22)21(26)23-14-18-9-5-4-6-10-18/h4-6,9-10,16-17,19H,7-8,11-15H2,1-3H3,(H,23,26)/t17-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -5.17096  SlogP: 3.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109247  Sterimol/B1: 2.36137  Sterimol/B2: 4.6252  Sterimol/B3: 6.2117
  Sterimol/B4: 6.87702  Sterimol/L: 16.7233 
 
 Surface and Volume Properties
  Accessible surface: 639.194  Positive charged surface: 447.358  Negative charged surface: 191.836  Volume: 378
  Hydrophobic surface: 544.812  Hydrophilic surface: 94.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.