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IFLAB-ZINC04376091

 MMsINC code: MMs02050064
Type: Neutral
Formula: C19H22N3+
SMILES:   [NH2+]=C(NCCc1c2c([nH]c1C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C19H21N3/c1-13-7-9-15(10-8-13)19(20)21-12-11-16-14(2)22-18-6-4-3-5-17(16)18/h3-10,22H,11-12H2,1-2H3,(H2,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -4.61396  SlogP: 2.12271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632256  Sterimol/B1: 2.64702  Sterimol/B2: 4.99297  Sterimol/B3: 5.13848
  Sterimol/B4: 5.50375  Sterimol/L: 18.034 
 
 Surface and Volume Properties
  Accessible surface: 594.492  Positive charged surface: 380.296  Negative charged surface: 209.882  Volume: 313.625
  Hydrophobic surface: 499.486  Hydrophilic surface: 95.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02050065
IFLAB-ZINC04376091