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COMGENEX-ZINC06734161

 MMsINC code: MMs01196958
Type: Neutral
Formula: C25H32N3O3+
SMILES:   O1CC[NH+](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)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -3.82389  SlogP: 2.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655991  Sterimol/B1: 2.36757  Sterimol/B2: 3.84266  Sterimol/B3: 4.35249
  Sterimol/B4: 11.2541  Sterimol/L: 20.8596 
 
 Surface and Volume Properties
  Accessible surface: 754.959  Positive charged surface: 565.018  Negative charged surface: 189.106  Volume: 434.375
  Hydrophobic surface: 634.259  Hydrophilic surface: 120.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01196959
COMGENEX-ZINC06734161