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PUBCHEM-ZINC00174066

 MMsINC code: MMs02636364
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(Nc1cccc(-c2[nH]c3c(n2)cccc3)c1C)CCC
InChI:   InChI=1/C18H19N3O/c1-3-7-17(22)19-14-11-6-8-13(12(14)2)18-20-15-9-4-5-10-16(15)21-18/h4-6,8-11H,3,7H2,1-2H3,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -5.57715  SlogP: 4.27692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102121  Sterimol/B1: 2.69692  Sterimol/B2: 2.82442  Sterimol/B3: 3.45757
  Sterimol/B4: 6.39975  Sterimol/L: 19.0802 
 
 Surface and Volume Properties
  Accessible surface: 560.217  Positive charged surface: 359.342  Negative charged surface: 200.876  Volume: 294.125
  Hydrophobic surface: 478.582  Hydrophilic surface: 81.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.