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PUBCHEM-ZINC02019510

 MMsINC code: MMs02855137
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1055 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: 0.149158  Sterimol/B1: 2.14208  Sterimol/B2: 3.23903  Sterimol/B3: 3.73452
  Sterimol/B4: 8.45902  Sterimol/L: 12.6548 
 
 Surface and Volume Properties
  Accessible surface: 471.792  Positive charged surface: 324.992  Negative charged surface: 146.801  Volume: 255.125
  Hydrophobic surface: 393.419  Hydrophilic surface: 78.373
 
 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


MMs02855138
PUBCHEM-ZINC02019510