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PUBCHEM-ZINC00004354

 MMsINC code: MMs02625832
Type: Neutral
Formula: C15H22N2O2
SMILES:   O(CC(O)CNC(C)C)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.25737  SlogP: 2.21402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328977  Sterimol/B1: 2.33035  Sterimol/B2: 3.28831  Sterimol/B3: 3.55362
  Sterimol/B4: 7.85889  Sterimol/L: 17.0786 
 
 Surface and Volume Properties
  Accessible surface: 551.428  Positive charged surface: 374.354  Negative charged surface: 171.51  Volume: 277
  Hydrophobic surface: 426.147  Hydrophilic surface: 125.281
 
 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


MMs02625833
PUBCHEM-ZINC00004354