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ASINEX-ZINC04574901

 MMsINC code: MMs00353060
Type: Neutral
Formula: C17H26N2O3
SMILES:   O1CCN(CC1)Cc1ccc(cc1)C(=O)NCCCOCC
InChI:   InChI=1/C17H26N2O3/c1-2-21-11-3-8-18-17(20)16-6-4-15(5-7-16)14-19-9-12-22-13-10-19/h4-7H,2-3,8-14H2,1H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -2.36556  SlogP: 1.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297849  Sterimol/B1: 2.93321  Sterimol/B2: 3.16636  Sterimol/B3: 3.94292
  Sterimol/B4: 6.49913  Sterimol/L: 21.0349 
 
 Surface and Volume Properties
  Accessible surface: 624.342  Positive charged surface: 491.168  Negative charged surface: 133.174  Volume: 315.5
  Hydrophobic surface: 527.893  Hydrophilic surface: 96.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00353061
ASINEX-ZINC04574901