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CHEMBRIDGE-ZINC03879853

 MMsINC code: MMs00756251
Type: Ionized
Formula: C19H25N4O2+
SMILES:   O=[N+]([O-])c1ccc(N2CC[NH+](CC2)Cc2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C19H24N4O2/c1-20(2)17-5-3-16(4-6-17)15-21-11-13-22(14-12-21)18-7-9-19(10-8-18)23(24)25/h3-10H,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -3.82017  SlogP: 1.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437154  Sterimol/B1: 2.47753  Sterimol/B2: 3.63524  Sterimol/B3: 4.01564
  Sterimol/B4: 6.02538  Sterimol/L: 20.4021 
 
 Surface and Volume Properties
  Accessible surface: 623.805  Positive charged surface: 437.922  Negative charged surface: 185.883  Volume: 347.5
  Hydrophobic surface: 510.826  Hydrophilic surface: 112.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00756250
CHEMBRIDGE-ZINC03879853