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PUBCHEM-ZINC03647864

 MMsINC code: MMs03033322
Type: Neutral
Formula: C16H18N2O2
SMILES:   Oc1cc(ccc1O)C1c2c(CN(C1)C)c(N)ccc2
InChI:   InChI=1/C16H18N2O2/c1-18-8-12(10-5-6-15(19)16(20)7-10)11-3-2-4-14(17)13(11)9-18/h2-7,12,19-20H,8-9,17H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -2.07964  SlogP: 2.5237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129915  Sterimol/B1: 2.28898  Sterimol/B2: 3.43565  Sterimol/B3: 4.33845
  Sterimol/B4: 8.57653  Sterimol/L: 13.0414 
 
 Surface and Volume Properties
  Accessible surface: 494.644  Positive charged surface: 356.213  Negative charged surface: 138.431  Volume: 263.75
  Hydrophobic surface: 340.164  Hydrophilic surface: 154.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03033323
PUBCHEM-ZINC03647864