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ASINEX-ZINC04968012

 MMsINC code: MMs00416878
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(Nc1cc(ccc1)CC)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H26N4O/c1-4-16-7-5-9-18(12-16)23-19(25)17-8-6-10-24(13-17)20-21-14(2)11-15(3)22-20/h5,7,9,11-12,17H,4,6,8,10,13H2,1-3H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -4.7381  SlogP: 3.51091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656365  Sterimol/B1: 2.65046  Sterimol/B2: 3.26884  Sterimol/B3: 5.35699
  Sterimol/B4: 8.13025  Sterimol/L: 17.7084 
 
 Surface and Volume Properties
  Accessible surface: 649.871  Positive charged surface: 460.501  Negative charged surface: 189.37  Volume: 348.375
  Hydrophobic surface: 569.123  Hydrophilic surface: 80.748
 
 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: no related molecules available.