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NCID-ZINC01645564

 MMsINC code: MMs02286392
Type: Tautomer
Formula: C21H19N3
SMILES:   [nH]1c2C3N(CCc2c2c1cccc2)CCc1c3[nH]c2c1cccc2
InChI:   InChI=1/C21H19N3/c1-3-7-17-13(5-1)15-9-11-24-12-10-16-14-6-2-4-8-18(14)23-20(16)21(24)19(15)22-17/h1-8,21-23H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.404 g/mol  logS: -4.27761  SlogP: 4.24824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535586  Sterimol/B1: 2.20092  Sterimol/B2: 3.61055  Sterimol/B3: 4.18434
  Sterimol/B4: 6.90651  Sterimol/L: 15.5555 
 
 Surface and Volume Properties
  Accessible surface: 541.191  Positive charged surface: 345.485  Negative charged surface: 184.995  Volume: 310
  Hydrophobic surface: 512.488  Hydrophilic surface: 28.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02286391
NCID-ZINC01645564