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COMGENEX-ZINC06711751

 MMsINC code: MMs01191549
Type: Neutral
Formula: C25H24N2O4
SMILES:   o1cccc1CNC(=O)CC(c1cc2OCOc2cc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H24N2O4/c1-2-27-15-21(19-7-3-4-8-22(19)27)20(13-25(28)26-14-18-6-5-11-29-18)17-9-10-23-24(12-17)31-16-30-23/h3-12,15,20H,2,13-14,16H2,1H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.10255  SlogP: 5.3541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193835  Sterimol/B1: 2.36005  Sterimol/B2: 2.93996  Sterimol/B3: 8.11952
  Sterimol/B4: 11.2049  Sterimol/L: 16.7857 
 
 Surface and Volume Properties
  Accessible surface: 714.821  Positive charged surface: 448.866  Negative charged surface: 261.908  Volume: 403.25
  Hydrophobic surface: 578.26  Hydrophilic surface: 136.561
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.