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IBS-ZINC04089224

 MMsINC code: MMs01880014
Type: Neutral
Formula: C20H20N3+
SMILES:   [NH+]1(CCc2c([nH]c3c2cccc3)C1c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H19N3/c1-23-11-10-15-13-6-3-5-9-18(13)22-19(15)20(23)16-12-21-17-8-4-2-7-14(16)17/h2-9,12,20-22H,10-11H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.401 g/mol  logS: -3.91643  SlogP: 2.90487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123583  Sterimol/B1: 2.48348  Sterimol/B2: 3.87992  Sterimol/B3: 4.50393
  Sterimol/B4: 8.30811  Sterimol/L: 15.3618 
 
 Surface and Volume Properties
  Accessible surface: 550.006  Positive charged surface: 369.485  Negative charged surface: 173.856  Volume: 309.875
  Hydrophobic surface: 462.643  Hydrophilic surface: 87.363
 
 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


MMs01880015
IBS-ZINC04089224