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ASINEX-ZINC05045709

 MMsINC code: MMs00440364
Type: Neutral
Formula: C18H26N2O2
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H26N2O2/c21-18(19-13-17-7-4-12-22-17)16-8-10-20(11-9-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,19,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.43278  SlogP: 2.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056197  Sterimol/B1: 2.4546  Sterimol/B2: 3.35156  Sterimol/B3: 4.00291
  Sterimol/B4: 7.83895  Sterimol/L: 16.7629 
 
 Surface and Volume Properties
  Accessible surface: 593.722  Positive charged surface: 446.125  Negative charged surface: 147.597  Volume: 314.375
  Hydrophobic surface: 540.169  Hydrophilic surface: 53.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00440365
ASINEX-ZINC05045709