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ASINEX-ZINC04942800

 MMsINC code: MMs00407097
Type: Neutral
Formula: C20H27N3O
SMILES:   OC(CNCCNCc1cc2c3c(n(c2cc1)CC)cccc3)C
InChI:   InChI=1/C20H27N3O/c1-3-23-19-7-5-4-6-17(19)18-12-16(8-9-20(18)23)14-22-11-10-21-13-15(2)24/h4-9,12,15,21-22,24H,3,10-11,13-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.37479  SlogP: 3.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516956  Sterimol/B1: 2.13168  Sterimol/B2: 2.32664  Sterimol/B3: 5.75552
  Sterimol/B4: 8.21477  Sterimol/L: 19.725 
 
 Surface and Volume Properties
  Accessible surface: 650.427  Positive charged surface: 449.823  Negative charged surface: 190.733  Volume: 345.25
  Hydrophobic surface: 519.432  Hydrophilic surface: 130.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00407098
ASINEX-ZINC04942800