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AURORAFEINCHEMIE-ZINC06733629

 MMsINC code: MMs00480486
Type: Neutral
Formula: C19H18N3+
SMILES:   [NH3+]CCc1c2c([nH]c1-c1cc3c(nccc3)cc1)cccc2
InChI:   InChI=1/C19H17N3/c20-10-9-16-15-5-1-2-6-18(15)22-19(16)14-7-8-17-13(12-14)4-3-11-21-17/h1-8,11-12,22H,9-10,20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.374 g/mol  logS: -4.3605  SlogP: 3.16747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103106  Sterimol/B1: 3.6032  Sterimol/B2: 4.32754  Sterimol/B3: 4.40737
  Sterimol/B4: 6.74217  Sterimol/L: 16.0551 
 
 Surface and Volume Properties
  Accessible surface: 546.366  Positive charged surface: 369.401  Negative charged surface: 167.847  Volume: 298.75
  Hydrophobic surface: 421.339  Hydrophilic surface: 125.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00480487
AURORAFEINCHEMIE-ZINC06733629