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PUBCHEM-ZINC02019511

 MMsINC code: MMs02855139
Type: Neutral
Formula: C15H18N2O
SMILES:   OC(C(NCc1ccncc1)C)c1ccccc1
InChI:   InChI=1/C15H18N2O/c1-12(15(18)14-5-3-2-4-6-14)17-11-13-7-9-16-10-8-13/h2-10,12,15,17-18H,11H2,1H3/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -1.75981  SlogP: 2.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127183  Sterimol/B1: 2.12874  Sterimol/B2: 3.20908  Sterimol/B3: 3.80851
  Sterimol/B4: 8.38363  Sterimol/L: 13.0185 
 
 Surface and Volume Properties
  Accessible surface: 478.873  Positive charged surface: 321.009  Negative charged surface: 157.864  Volume: 254.375
  Hydrophobic surface: 401.635  Hydrophilic surface: 77.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02855140
PUBCHEM-ZINC02019511