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APOLLO-ZINC00112491

 MMsINC code: MMs00042887
Type: Neutral
Formula: C13H19NO
SMILES:   O=C(N)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -3.91982  SlogP: 2.47387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105054  Sterimol/B1: 2.99754  Sterimol/B2: 3.17126  Sterimol/B3: 3.97084
  Sterimol/B4: 4.07585  Sterimol/L: 13.5166 
 
 Surface and Volume Properties
  Accessible surface: 441.806  Positive charged surface: 299.985  Negative charged surface: 141.821  Volume: 225.125
  Hydrophobic surface: 288.893  Hydrophilic surface: 152.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.