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ASINEX-ZINC00051421

 MMsINC code: MMs00065216
Type: Neutral
Formula: C16H25NO
SMILES:   OC1(CC(N(CC1C)C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C16H25NO/c1-12-5-7-15(8-6-12)10-16(18)9-14(3)17(4)11-13(16)2/h5-8,13-14,18H,9-11H2,1-4H3/t13-,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.67054  SlogP: 2.62869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124371  Sterimol/B1: 3.0111  Sterimol/B2: 3.18922  Sterimol/B3: 4.09215
  Sterimol/B4: 5.77455  Sterimol/L: 14.4628 
 
 Surface and Volume Properties
  Accessible surface: 476.586  Positive charged surface: 348.553  Negative charged surface: 128.034  Volume: 271.625
  Hydrophobic surface: 427.622  Hydrophilic surface: 48.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00065217
ASINEX-ZINC00051421