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ASINEX-ZINC04866774

 MMsINC code: MMs00390099
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C1N(C)C(=O)N(CCCCCCNC(C)c2ccccc2)C(=C1)C
InChI:   InChI=1/C20H29N3O2/c1-16-15-19(24)22(3)20(25)23(16)14-10-5-4-9-13-21-17(2)18-11-7-6-8-12-18/h6-8,11-12,15,17,21H,4-5,9-10,13-14H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.17636  SlogP: 3.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423074  Sterimol/B1: 2.25588  Sterimol/B2: 3.79223  Sterimol/B3: 4.03852
  Sterimol/B4: 7.2521  Sterimol/L: 20.9545 
 
 Surface and Volume Properties
  Accessible surface: 664.053  Positive charged surface: 464.099  Negative charged surface: 199.953  Volume: 358.875
  Hydrophobic surface: 564.737  Hydrophilic surface: 99.316
 
 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


MMs00390100
ASINEX-ZINC04866774