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ASINEX-ZINC04135251

 MMsINC code: MMs00309676
Type: Neutral
Formula: C19H25NO2
SMILES:   O(CC(O)CN1CCCCC1C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H25NO2/c1-15-6-4-5-11-20(15)13-18(21)14-22-19-10-9-16-7-2-3-8-17(16)12-19/h2-3,7-10,12,15,18,21H,4-6,11,13-14H2,1H3/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.08985  SlogP: 3.4539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339641  Sterimol/B1: 2.20146  Sterimol/B2: 2.4635  Sterimol/B3: 4.23224
  Sterimol/B4: 6.28389  Sterimol/L: 18.7171 
 
 Surface and Volume Properties
  Accessible surface: 580.366  Positive charged surface: 392.517  Negative charged surface: 177.632  Volume: 312.375
  Hydrophobic surface: 522.548  Hydrophilic surface: 57.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00309677
ASINEX-ZINC04135251