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NCID-ZINC01639749

 MMsINC code: MMs02281910
Type: Neutral
Formula: C14H20N2O2
SMILES:   O1CC(O)C(N2CCN(CC2)C)c2c1cccc2
InChI:   InChI=1/C14H20N2O2/c1-15-6-8-16(9-7-15)14-11-4-2-3-5-13(11)18-10-12(14)17/h2-5,12,14,17H,6-10H2,1H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.29974  SlogP: 0.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133107  Sterimol/B1: 2.93527  Sterimol/B2: 4.15511  Sterimol/B3: 4.24206
  Sterimol/B4: 5.87762  Sterimol/L: 13.11 
 
 Surface and Volume Properties
  Accessible surface: 459.178  Positive charged surface: 372.122  Negative charged surface: 87.0562  Volume: 248.875
  Hydrophobic surface: 410.38  Hydrophilic surface: 48.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02281911
NCID-ZINC01639749