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ENAMINE-ZINC04218516

 MMsINC code: MMs01535472
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.265 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: 0.0488897  Sterimol/B1: 2.329  Sterimol/B2: 3.12795  Sterimol/B3: 3.33363
  Sterimol/B4: 6.03993  Sterimol/L: 15.2973 
 
 Surface and Volume Properties
  Accessible surface: 469.933  Positive charged surface: 335.429  Negative charged surface: 134.505  Volume: 230.75
  Hydrophobic surface: 385.159  Hydrophilic surface: 84.774
 
 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


MMs01535473
ENAMINE-ZINC04218516