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ASINEX-ZINC04031165

 MMsINC code: MMs00297607
Type: Neutral
Formula: C16H25NO
SMILES:   OC1(CC(N(CC1C)CCC)C)c1ccccc1
InChI:   InChI=1/C16H25NO/c1-4-10-17-12-13(2)16(18,11-14(17)3)15-8-6-5-7-9-15/h5-9,13-14,18H,4,10-12H2,1-3H3/t13-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.66413  SlogP: 3.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108616  Sterimol/B1: 3.55538  Sterimol/B2: 3.87286  Sterimol/B3: 3.93279
  Sterimol/B4: 5.81388  Sterimol/L: 15.0353 
 
 Surface and Volume Properties
  Accessible surface: 498.096  Positive charged surface: 346.635  Negative charged surface: 151.461  Volume: 272.5
  Hydrophobic surface: 415.38  Hydrophilic surface: 82.716
 
 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


MMs00297608
ASINEX-ZINC04031165