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ASINEX-ZINC02753444

 MMsINC code: MMs00277538
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1CCN(CC1)CCCNC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c24-21(22-12-7-13-23-14-16-25-17-15-23)20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.62608  SlogP: 2.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869448  Sterimol/B1: 2.49013  Sterimol/B2: 3.42011  Sterimol/B3: 4.76632
  Sterimol/B4: 8.20858  Sterimol/L: 17.9742 
 
 Surface and Volume Properties
  Accessible surface: 643.186  Positive charged surface: 458.044  Negative charged surface: 185.142  Volume: 350.5
  Hydrophobic surface: 595.552  Hydrophilic surface: 47.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00277539
ASINEX-ZINC02753444