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NANOSIN-ZINC04747635

 MMsINC code: MMs02211284
Type: Neutral
Formula: C19H21N4+
SMILES:   [NH2+]1CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1
InChI:   InChI=1/C19H20N4/c1-14-7-8-17-16(13-14)18(15-5-3-2-4-6-15)22-19(21-17)23-11-9-20-10-12-23/h2-8,13,20H,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.405 g/mol  logS: -5.42406  SlogP: 1.98862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634851  Sterimol/B1: 2.89335  Sterimol/B2: 3.24834  Sterimol/B3: 3.88359
  Sterimol/B4: 9.21644  Sterimol/L: 14.2108 
 
 Surface and Volume Properties
  Accessible surface: 576.873  Positive charged surface: 421.154  Negative charged surface: 151.424  Volume: 313.875
  Hydrophobic surface: 478.017  Hydrophilic surface: 98.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02211285
NANOSIN-ZINC04747635