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COMGENEX-ZINC04345451

 MMsINC code: MMs01131197
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(NCC[NH+]1CCCC1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O/c1-18-8-7-11-20(16-18)27-22(17-21(25-27)19-9-3-2-4-10-19)23(28)24-12-15-26-13-5-6-14-26/h2-4,7-11,16-17H,5-6,12-15H2,1H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -5.13282  SlogP: 2.25622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509925  Sterimol/B1: 2.79932  Sterimol/B2: 2.85948  Sterimol/B3: 4.21108
  Sterimol/B4: 11.8032  Sterimol/L: 17.591 
 
 Surface and Volume Properties
  Accessible surface: 708.195  Positive charged surface: 467.007  Negative charged surface: 241.189  Volume: 391.25
  Hydrophobic surface: 628.031  Hydrophilic surface: 80.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01131196
COMGENEX-ZINC04345451