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COMGENEX-ZINC06834198

 MMsINC code: MMs01213364
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)N1CCC(CC1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H30N2O3/c1-17-10-12-27(13-11-17)25(28)15-20(18-8-9-23(29-2)24(14-18)30-3)21-16-26-22-7-5-4-6-19(21)22/h4-9,14,16-17,20,26H,10-13,15H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.6709  SlogP: 4.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196415  Sterimol/B1: 3.23789  Sterimol/B2: 5.06382  Sterimol/B3: 5.14243
  Sterimol/B4: 10.5208  Sterimol/L: 16.8574 
 
 Surface and Volume Properties
  Accessible surface: 715.987  Positive charged surface: 539.411  Negative charged surface: 173.973  Volume: 411.25
  Hydrophobic surface: 623.999  Hydrophilic surface: 91.988
 
 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.