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CHEMBRIDGE-ZINC00758710

 MMsINC code: MMs00644243
Type: Neutral
Formula: C25H27N4+
SMILES:   [NH+]1(CCN(CC1)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1)CC
InChI:   InChI=1/C25H26N4/c1-2-28-13-15-29(16-14-28)22-9-7-21(8-10-22)27-24-11-12-26-25-18-20-6-4-3-5-19(20)17-23(24)25/h3-12,17-18H,2,13-16H2,1H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -5.74858  SlogP: 3.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400606  Sterimol/B1: 2.50109  Sterimol/B2: 5.35566  Sterimol/B3: 5.40319
  Sterimol/B4: 5.72578  Sterimol/L: 21.857 
 
 Surface and Volume Properties
  Accessible surface: 691.017  Positive charged surface: 479.572  Negative charged surface: 197.438  Volume: 401.125
  Hydrophobic surface: 601.855  Hydrophilic surface: 89.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00644244
CHEMBRIDGE-ZINC00758710