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ASINEX-ZINC00778793

 MMsINC code: MMs00158291
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1c(cccc1OC)CN1CCC(CC1)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C21H32N2O3/c1-16-6-5-11-23(14-16)21(24)17-9-12-22(13-10-17)15-18-7-4-8-19(25-2)20(18)26-3/h4,7-8,16-17H,5-6,9-15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -2.68845  SlogP: 3.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954868  Sterimol/B1: 2.7294  Sterimol/B2: 2.99946  Sterimol/B3: 5.71683
  Sterimol/B4: 6.96629  Sterimol/L: 17.8246 
 
 Surface and Volume Properties
  Accessible surface: 653.052  Positive charged surface: 532.295  Negative charged surface: 120.758  Volume: 372.875
  Hydrophobic surface: 589.584  Hydrophilic surface: 63.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00158292
ASINEX-ZINC00778793