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ASINEX-ZINC04133599

 MMsINC code: MMs00309300
Type: Neutral
Formula: C19H26N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)C1C2CC(C1)CC2
InChI:   InChI=1/C19H26N2O2/c1-23-17-4-2-3-16(13-17)19(22)21-9-7-20(8-10-21)18-12-14-5-6-15(18)11-14/h2-4,13-15,18H,5-12H2,1H3/t14-,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -3.093  SlogP: 2.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643129  Sterimol/B1: 2.42621  Sterimol/B2: 3.21889  Sterimol/B3: 3.94279
  Sterimol/B4: 7.52166  Sterimol/L: 16.494 
 
 Surface and Volume Properties
  Accessible surface: 572.418  Positive charged surface: 436.871  Negative charged surface: 135.547  Volume: 319
  Hydrophobic surface: 527.998  Hydrophilic surface: 44.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00309301
ASINEX-ZINC04133599