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ASINEX-ZINC04785790

 MMsINC code: MMs00370826
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)c1ccccc1)C1CC(N(CC1C)C)C
InChI:   InChI=1/C15H21NO2/c1-11-10-16(3)12(2)9-14(11)18-15(17)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/t11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.74586  SlogP: 2.5721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778764  Sterimol/B1: 2.43483  Sterimol/B2: 2.44192  Sterimol/B3: 4.71117
  Sterimol/B4: 6.44791  Sterimol/L: 15.1474 
 
 Surface and Volume Properties
  Accessible surface: 493.987  Positive charged surface: 340.651  Negative charged surface: 153.337  Volume: 260.5
  Hydrophobic surface: 426.591  Hydrophilic surface: 67.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00370827
ASINEX-ZINC04785790