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COMGENEX-ZINC06706249

 MMsINC code: MMs01189357
Type: Neutral
Formula: C25H32N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC(c1ccccc1OC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H31N3O3/c1-27-18-22(19-7-3-5-9-23(19)27)21(20-8-4-6-10-24(20)30-2)17-25(29)26-11-12-28-13-15-31-16-14-28/h3-10,18,21H,11-17H2,1-2H3,(H,26,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -3.51613  SlogP: 2.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112217  Sterimol/B1: 2.26896  Sterimol/B2: 4.37587  Sterimol/B3: 5.63922
  Sterimol/B4: 8.94403  Sterimol/L: 19.0477 
 
 Surface and Volume Properties
  Accessible surface: 726.82  Positive charged surface: 550.925  Negative charged surface: 171.478  Volume: 434.125
  Hydrophobic surface: 645.037  Hydrophilic surface: 81.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01189358
COMGENEX-ZINC06706249