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ACROSORGANICS-ZINC00057152

 MMsINC code: MMs00003439
Type: Neutral
Formula: C13H18N2O
SMILES:   O(C)c1cc2c([nH]cc2CCN(C)C)cc1
InChI:   InChI=1/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.65808  SlogP: 2.28057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687601  Sterimol/B1: 2.35482  Sterimol/B2: 3.27237  Sterimol/B3: 4.11925
  Sterimol/B4: 6.80291  Sterimol/L: 13.4487 
 
 Surface and Volume Properties
  Accessible surface: 463.347  Positive charged surface: 366.737  Negative charged surface: 91.668  Volume: 232
  Hydrophobic surface: 402.598  Hydrophilic surface: 60.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00003440
ACROSORGANICS-ZINC00057152