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COMGENEX-ZINC06770280

 MMsINC code: MMs01203454
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C21H30N2O3/c1-4-13-22-19(24)18-14-26-21(11-9-16(3)10-12-21)23(18)20(25)17-7-5-15(2)6-8-17/h5-8,16,18H,4,9-14H2,1-3H3,(H,22,24)/t16-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=346.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.93429  SlogP: 3.26862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577316  Sterimol/B1: 3.25403  Sterimol/B2: 4.33575  Sterimol/B3: 5.50184
  Sterimol/B4: 6.22301  Sterimol/L: 17.3345 
 
 Surface and Volume Properties
  Accessible surface: 624.953  Positive charged surface: 441.36  Negative charged surface: 183.593  Volume: 358.375
  Hydrophobic surface: 522.601  Hydrophilic surface: 102.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.