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ASINEX-ZINC04942799

 MMsINC code: MMs00407095
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9149 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: 0.0519133  Sterimol/B1: 2.14446  Sterimol/B2: 2.3131  Sterimol/B3: 5.74302
  Sterimol/B4: 8.23047  Sterimol/L: 19.6717 
 
 Surface and Volume Properties
  Accessible surface: 649.913  Positive charged surface: 448.231  Negative charged surface: 191.81  Volume: 345.125
  Hydrophobic surface: 522.667  Hydrophilic surface: 127.246
 
 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


MMs00407096
ASINEX-ZINC04942799