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CHEMBRIDGE-ZINC00716201

 MMsINC code: MMs00641863
Type: Ionized
Formula: C25H27N4+
SMILES:   [NH+](CCN1c2c(-n3cc(nc13)-c1c3c(ccc1)cccc3)cccc2)(CC)CC
InChI:   InChI=1/C25H26N4/c1-3-27(4-2)16-17-28-23-14-7-8-15-24(23)29-18-22(26-25(28)29)21-13-9-11-19-10-5-6-12-20(19)21/h5-15,18H,3-4,16-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -7.21546  SlogP: 4.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111743  Sterimol/B1: 3.72179  Sterimol/B2: 5.30495  Sterimol/B3: 5.48669
  Sterimol/B4: 9.02618  Sterimol/L: 16.4667 
 
 Surface and Volume Properties
  Accessible surface: 696.584  Positive charged surface: 435.498  Negative charged surface: 251.295  Volume: 404.625
  Hydrophobic surface: 605.565  Hydrophilic surface: 91.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00641861
CHEMBRIDGE-ZINC00716201