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ENAMINE-ZINC04218517

 MMsINC code: MMs01535474
Type: Neutral
Formula: C13H19NO
SMILES:   O(C)c1ccc(cc1)CNC(C)C1CC1
InChI:   InChI=1/C13H19NO/c1-10(12-5-6-12)14-9-11-3-7-13(15-2)8-4-11/h3-4,7-8,10,12,14H,5-6,9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.13168  SlogP: 2.8497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574882  Sterimol/B1: 1.969  Sterimol/B2: 3.05144  Sterimol/B3: 3.56339
  Sterimol/B4: 6.00187  Sterimol/L: 15.4014 
 
 Surface and Volume Properties
  Accessible surface: 467.157  Positive charged surface: 332.216  Negative charged surface: 134.94  Volume: 230.5
  Hydrophobic surface: 381.472  Hydrophilic surface: 85.685
 
 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


MMs01535475
ENAMINE-ZINC04218517