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COMGENEX-ZINC06696547

 MMsINC code: MMs01188322
Type: Ionized
Formula: C25H33N4O+
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC[NH+](C)C)c1ccc(cc1)C
InChI:   InChI=1/C25H32N4O/c1-19-7-10-22(11-8-19)25(30)29(15-14-27(4)5)18-24-26-12-13-28(24)17-23-16-20(2)6-9-21(23)3/h6-13,16H,14-15,17-18H2,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=90.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.566 g/mol  logS: -4.58613  SlogP: 3.17636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232027  Sterimol/B1: 2.57519  Sterimol/B2: 5.60832  Sterimol/B3: 6.29665
  Sterimol/B4: 8.73821  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 732.31  Positive charged surface: 530.965  Negative charged surface: 201.345  Volume: 438.625
  Hydrophobic surface: 625.73  Hydrophilic surface: 106.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01188321
COMGENEX-ZINC06696547