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NCID-ZINC04991172

 MMsINC code: MMs02425038
Type: Ionized
Formula: C19H24N3O+
SMILES:   O(C)c1cc2c(nc3c(cccc3)c2NCCC[NH+](C)C)cc1
InChI:   InChI=1/C19H23N3O/c1-22(2)12-6-11-20-19-15-7-4-5-8-17(15)21-18-10-9-14(23-3)13-16(18)19/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -3.74221  SlogP: 2.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477893  Sterimol/B1: 2.30885  Sterimol/B2: 4.16637  Sterimol/B3: 6.40833
  Sterimol/B4: 8.0562  Sterimol/L: 14.8626 
 
 Surface and Volume Properties
  Accessible surface: 602.286  Positive charged surface: 465.775  Negative charged surface: 127.065  Volume: 327.875
  Hydrophobic surface: 489.337  Hydrophilic surface: 112.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02425037
NCID-ZINC04991172