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PUBCHEM-ZINC06017877

 MMsINC code: MMs03493718
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC2CC2)cc1OC
InChI:   InChI=1/C15H20N2O2/c1-18-14-7-12-10(5-6-16-11-3-4-11)9-17-13(12)8-15(14)19-2/h7-9,11,16-17H,3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.12989  SlogP: 2.47957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567585  Sterimol/B1: 2.5258  Sterimol/B2: 2.75758  Sterimol/B3: 3.83741
  Sterimol/B4: 8.49489  Sterimol/L: 16.0976 
 
 Surface and Volume Properties
  Accessible surface: 541.45  Positive charged surface: 418.063  Negative charged surface: 118.256  Volume: 267.75
  Hydrophobic surface: 416.831  Hydrophilic surface: 124.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03493719
PUBCHEM-ZINC06017877