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CHEMBRIDGE-ZINC04988828

 MMsINC code: MMs00820910
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)CCC(C)c1ccccc1
InChI:   InChI=1/C19H25N3/c1-17(18-7-3-2-4-8-18)10-12-21-13-15-22(16-14-21)19-9-5-6-11-20-19/h2-9,11,17H,10,12-16H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -2.93411  SlogP: 1.9803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551133  Sterimol/B1: 2.1372  Sterimol/B2: 3.25221  Sterimol/B3: 4.25844
  Sterimol/B4: 6.41994  Sterimol/L: 18.5566 
 
 Surface and Volume Properties
  Accessible surface: 591.968  Positive charged surface: 436.912  Negative charged surface: 155.056  Volume: 327.125
  Hydrophobic surface: 532.479  Hydrophilic surface: 59.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00820908
CHEMBRIDGE-ZINC04988828