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IBS-ZINC04090269

 MMsINC code: MMs01880401
Type: Neutral
Formula: C19H18N3+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H17N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-8,11,18,20-22H,9-10H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.374 g/mol  logS: -3.78548  SlogP: 2.95357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115351  Sterimol/B1: 2.46872  Sterimol/B2: 4.55098  Sterimol/B3: 5.84597
  Sterimol/B4: 6.11138  Sterimol/L: 15.5956 
 
 Surface and Volume Properties
  Accessible surface: 528.508  Positive charged surface: 340.217  Negative charged surface: 180.063  Volume: 292
  Hydrophobic surface: 436.931  Hydrophilic surface: 91.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01880402
IBS-ZINC04090269