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PUBCHEM-ZINC06883639

 MMsINC code: MMs03887823
Type: Neutral
Formula: C12H19NO
SMILES:   O(C)c1cc(ccc1)CNCC(C)C
InChI:   InChI=1/C12H19NO/c1-10(2)8-13-9-11-5-4-6-12(7-11)14-3/h4-7,10,13H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.90651  SlogP: 2.7072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760203  Sterimol/B1: 2.78529  Sterimol/B2: 3.45944  Sterimol/B3: 3.61799
  Sterimol/B4: 5.21659  Sterimol/L: 14.4814 
 
 Surface and Volume Properties
  Accessible surface: 452.823  Positive charged surface: 341.13  Negative charged surface: 111.692  Volume: 217.375
  Hydrophobic surface: 384.269  Hydrophilic surface: 68.554
 
 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


MMs03887824
PUBCHEM-ZINC06883639