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PUBCHEM-ZINC01999267

 MMsINC code: MMs02841743
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1465 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: 0.0351186  Sterimol/B1: 2.33566  Sterimol/B2: 3.15194  Sterimol/B3: 3.73233
  Sterimol/B4: 7.8536  Sterimol/L: 17.186 
 
 Surface and Volume Properties
  Accessible surface: 551.487  Positive charged surface: 376.886  Negative charged surface: 169.037  Volume: 274.625
  Hydrophobic surface: 425.508  Hydrophilic surface: 125.979
 
 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


MMs02841744
PUBCHEM-ZINC01999267