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COMGENEX-ZINC06835151

 MMsINC code: MMs01214026
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CC(CCC2)C)C(=O)NC(C)C
InChI:   InChI=1/C21H30N2O3/c1-14(2)22-19(24)18-13-26-21(11-7-8-15(3)12-21)23(18)20(25)17-10-6-5-9-16(17)4/h5-6,9-10,14-15,18H,7-8,11-13H2,1-4H3,(H,22,24)/t15-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -5.05973  SlogP: 3.26702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264687  Sterimol/B1: 2.29627  Sterimol/B2: 2.57581  Sterimol/B3: 6.82528
  Sterimol/B4: 9.11745  Sterimol/L: 13.3814 
 
 Surface and Volume Properties
  Accessible surface: 621.551  Positive charged surface: 435.648  Negative charged surface: 185.903  Volume: 366
  Hydrophobic surface: 526.796  Hydrophilic surface: 94.755
 
 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.