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CHEMDIV-ZINC03044803

 MMsINC code: MMs00907391
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(NCCC[NH+]1CCCCC1)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C23H26N4O/c28-23(25-12-7-15-27-13-4-1-5-14-27)20-16-22(18-8-6-11-24-17-18)26-21-10-3-2-9-19(20)21/h2-3,6,8-11,16-17H,1,4-5,7,12-15H2,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -4.08601  SlogP: 2.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681292  Sterimol/B1: 2.56185  Sterimol/B2: 3.97788  Sterimol/B3: 4.74258
  Sterimol/B4: 11.6315  Sterimol/L: 17.2233 
 
 Surface and Volume Properties
  Accessible surface: 686.922  Positive charged surface: 500.408  Negative charged surface: 177.325  Volume: 385.625
  Hydrophobic surface: 591.57  Hydrophilic surface: 95.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00907390
CHEMDIV-ZINC03044803