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ASINEX-ZINC03997075

 MMsINC code: MMs00295212
Type: Neutral
Formula: C16H25NO
SMILES:   OC1(CC(N(CC1C)C(C)C)C)c1ccccc1
InChI:   InChI=1/C16H25NO/c1-12(2)17-11-13(3)16(18,10-14(17)4)15-8-6-5-7-9-15/h5-9,12-14,18H,10-11H2,1-4H3/t13-,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.78957  SlogP: 3.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181101  Sterimol/B1: 2.43205  Sterimol/B2: 2.92774  Sterimol/B3: 4.64551
  Sterimol/B4: 6.25971  Sterimol/L: 14.0653 
 
 Surface and Volume Properties
  Accessible surface: 473.537  Positive charged surface: 319.782  Negative charged surface: 153.755  Volume: 269.5
  Hydrophobic surface: 373.366  Hydrophilic surface: 100.171
 
 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


MMs00295213
ASINEX-ZINC03997075