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ASINEX-ZINC04886474

 MMsINC code: MMs00394351
Type: Neutral
Formula: C20H31N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CC(C)C)Nc1cc(ccc1)C
InChI:   InChI=1/C20H31N3O/c1-14(2)13-23-18-8-5-9-19(23)12-17(11-18)22-20(24)21-16-7-4-6-15(3)10-16/h4,6-7,10,14,17-19H,5,8-9,11-13H2,1-3H3,(H2,21,22,24)/t17-,18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.488 g/mol  logS: -3.83728  SlogP: 4.15802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739751  Sterimol/B1: 2.68808  Sterimol/B2: 3.04155  Sterimol/B3: 5.01797
  Sterimol/B4: 6.53815  Sterimol/L: 17.9788 
 
 Surface and Volume Properties
  Accessible surface: 614.071  Positive charged surface: 441.501  Negative charged surface: 172.57  Volume: 347.5
  Hydrophobic surface: 517.325  Hydrophilic surface: 96.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394352
ASINEX-ZINC04886474