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NCID-ZINC01573592

 MMsINC code: MMs02232998
Type: Ionized
Formula: C25H26N3+
SMILES:   [NH+](CCCNc1cc(nc2c1cc1c3c4c(ccc23)cccc4cc1)C)(C)C
InChI:   InChI=1/C25H25N3/c1-16-14-22(26-12-5-13-28(2)3)21-15-19-9-8-17-6-4-7-18-10-11-20(25(21)27-16)24(19)23(17)18/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.504 g/mol  logS: -7.24368  SlogP: 4.38712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154722  Sterimol/B1: 1.97319  Sterimol/B2: 3.13089  Sterimol/B3: 3.45622
  Sterimol/B4: 10.5409  Sterimol/L: 19.6751 
 
 Surface and Volume Properties
  Accessible surface: 666.913  Positive charged surface: 458.153  Negative charged surface: 171.246  Volume: 384.25
  Hydrophobic surface: 586.834  Hydrophilic surface: 80.079
 
 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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Parent related molecule:


MMs02232996
NCID-ZINC01573592