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COMGENEX-ZINC04932147

 MMsINC code: MMs01171365
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C(C)(C)C)Cc1cc(ccc1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C25H32N2O3/c1-16(2)17(3)26-24(29)19-9-7-8-18(12-19)14-27-21-13-20(25(4,5)6)10-11-22(21)30-15-23(27)28/h7-13,16-17H,14-15H2,1-6H3,(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.67177  SlogP: 4.9504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109826  Sterimol/B1: 4.1759  Sterimol/B2: 4.42082  Sterimol/B3: 5.68908
  Sterimol/B4: 6.95006  Sterimol/L: 15.6598 
 
 Surface and Volume Properties
  Accessible surface: 679.852  Positive charged surface: 453.156  Negative charged surface: 226.696  Volume: 417.125
  Hydrophobic surface: 510.391  Hydrophilic surface: 169.461
 
 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.