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AURORAFEINCHEMIE-ZINC04040206

 MMsINC code: MMs00463933
Type: Neutral
Formula: C16H20N2O
SMILES:   OCC1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -1.89053  SlogP: 2.12017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535804  Sterimol/B1: 2.10181  Sterimol/B2: 2.63718  Sterimol/B3: 3.36151
  Sterimol/B4: 8.10388  Sterimol/L: 13.5399 
 
 Surface and Volume Properties
  Accessible surface: 466.36  Positive charged surface: 350.676  Negative charged surface: 111.805  Volume: 258
  Hydrophobic surface: 364.413  Hydrophilic surface: 101.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00463934
AURORAFEINCHEMIE-ZINC04040206