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COMGENEX-ZINC06734511

 MMsINC code: MMs01197190
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H32N2O3/c1-4-5-6-9-14-26-25(28)16-20(18-12-13-23(29-2)24(15-18)30-3)21-17-27-22-11-8-7-10-19(21)22/h7-8,10-13,15,17,20,27H,4-6,9,14,16H2,1-3H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.58216  SlogP: 5.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102231  Sterimol/B1: 3.91515  Sterimol/B2: 4.53487  Sterimol/B3: 5.68266
  Sterimol/B4: 9.4493  Sterimol/L: 21.061 
 
 Surface and Volume Properties
  Accessible surface: 768.735  Positive charged surface: 580.985  Negative charged surface: 184.936  Volume: 421.875
  Hydrophobic surface: 656.756  Hydrophilic surface: 111.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.