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OAKWOOD-ZINC02528775

 MMsINC code: MMs02544593
Type: Neutral
Formula: C12H16N2O
SMILES:   O=C(N1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C12H16N2O/c1-10-2-4-11(5-3-10)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.81472  SlogP: 1.04042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908849  Sterimol/B1: 3.10066  Sterimol/B2: 3.40305  Sterimol/B3: 3.44392
  Sterimol/B4: 4.65593  Sterimol/L: 13.2777 
 
 Surface and Volume Properties
  Accessible surface: 424.492  Positive charged surface: 307.185  Negative charged surface: 117.307  Volume: 211.375
  Hydrophobic surface: 363.019  Hydrophilic surface: 61.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02544594
OAKWOOD-ZINC02528775