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IBS-ZINC02268310

 MMsINC code: MMs01819478
Type: Neutral
Formula: C25H27N4+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1\N=C/c1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C25H26N4/c1-3-28(4-2)22-16-14-20(15-17-22)18-26-25-27-23-12-8-9-13-24(23)29(25)19-21-10-6-5-7-11-21/h5-18H,3-4,19H2,1-2H3/p+1/b26-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -6.55041  SlogP: 5.3669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100644  Sterimol/B1: 2.12197  Sterimol/B2: 5.29977  Sterimol/B3: 5.99786
  Sterimol/B4: 6.53963  Sterimol/L: 18.104 
 
 Surface and Volume Properties
  Accessible surface: 697.279  Positive charged surface: 466.683  Negative charged surface: 230.595  Volume: 404.375
  Hydrophobic surface: 597.252  Hydrophilic surface: 100.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01819479
IBS-ZINC02268310