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CHEMDIV-ZINC04029007

 MMsINC code: MMs00923042
Type: Neutral
Formula: C13H16N2O
SMILES:   O=C(C)c1cc2c([nH]cc2CC(N)C)cc1
InChI:   InChI=1/C13H16N2O/c1-8(14)5-11-7-15-13-4-3-10(9(2)16)6-12(11)13/h3-4,6-8,15H,5,14H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -2.04065  SlogP: 2.26017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605532  Sterimol/B1: 2.8686  Sterimol/B2: 3.06598  Sterimol/B3: 3.06618
  Sterimol/B4: 6.67066  Sterimol/L: 12.9039 
 
 Surface and Volume Properties
  Accessible surface: 440.442  Positive charged surface: 284.765  Negative charged surface: 152.888  Volume: 221
  Hydrophobic surface: 291.035  Hydrophilic surface: 149.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00923043
CHEMDIV-ZINC04029007