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PUBCHEM-ZINC05599753

 MMsINC code: MMs03319807
Type: Neutral
Formula: C14H18N2O2
SMILES:   O(C(=O)C(N(C)C)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.01587  SlogP: 1.81357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110913  Sterimol/B1: 2.25047  Sterimol/B2: 3.25521  Sterimol/B3: 4.82255
  Sterimol/B4: 6.58045  Sterimol/L: 13.0508 
 
 Surface and Volume Properties
  Accessible surface: 464.533  Positive charged surface: 347.679  Negative charged surface: 113.936  Volume: 248.125
  Hydrophobic surface: 390.161  Hydrophilic surface: 74.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03319808
PUBCHEM-ZINC05599753