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CHEMBRIDGE-ZINC02485408

 MMsINC code: MMs00710443
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C19H25N3/c1-16(2)18-8-6-17(7-9-18)15-21-11-13-22(14-12-21)19-5-3-4-10-20-19/h3-10,16H,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -3.66001  SlogP: 2.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528414  Sterimol/B1: 3.57444  Sterimol/B2: 4.08649  Sterimol/B3: 4.25004
  Sterimol/B4: 4.68884  Sterimol/L: 18.9704 
 
 Surface and Volume Properties
  Accessible surface: 594.471  Positive charged surface: 451.307  Negative charged surface: 143.164  Volume: 327.875
  Hydrophobic surface: 512.927  Hydrophilic surface: 81.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00710441
CHEMBRIDGE-ZINC02485408