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COMGENEX-ZINC04515393

 MMsINC code: MMs01144290
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(NCC[NH+]1CCCCC1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C25H30N4O/c1-19-11-12-23(20(2)17-19)29-24(18-22(27-29)21-9-5-3-6-10-21)25(30)26-13-16-28-14-7-4-8-15-28/h3,5-6,9-12,17-18H,4,7-8,13-16H2,1-2H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.49506  SlogP: 2.95474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532016  Sterimol/B1: 2.3111  Sterimol/B2: 2.83218  Sterimol/B3: 4.38804
  Sterimol/B4: 11.1368  Sterimol/L: 20.0311 
 
 Surface and Volume Properties
  Accessible surface: 722.168  Positive charged surface: 486.156  Negative charged surface: 236.012  Volume: 424.375
  Hydrophobic surface: 647.059  Hydrophilic surface: 75.109
 
 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:


MMs01144289
COMGENEX-ZINC04515393