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COMGENEX-ZINC06734161

 MMsINC code: MMs01196959
Type: Tautomer
Formula: C25H31N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)CC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H31N3O3/c1-30-20-9-7-19(8-10-20)22(23-18-27-24-6-3-2-5-21(23)24)17-25(29)26-11-4-12-28-13-15-31-16-14-28/h2-3,5-10,18,22,27H,4,11-17H2,1H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -3.84828  SlogP: 3.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607183  Sterimol/B1: 2.11515  Sterimol/B2: 3.58557  Sterimol/B3: 4.96957
  Sterimol/B4: 11.7655  Sterimol/L: 20.6163 
 
 Surface and Volume Properties
  Accessible surface: 757.424  Positive charged surface: 569.802  Negative charged surface: 184.663  Volume: 424
  Hydrophobic surface: 663.158  Hydrophilic surface: 94.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01196958
COMGENEX-ZINC06734161