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ASINEX-ZINC04230780

 MMsINC code: MMs00320176
Type: Neutral
Formula: C19H24N6O
SMILES:   O1CCN(CC1)C(c1cc2c(nccc2)cc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C19H24N6O/c1-19(2,3)25-18(21-22-23-25)17(24-9-11-26-12-10-24)15-6-7-16-14(13-15)5-4-8-20-16/h4-8,13,17H,9-12H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.442 g/mol  logS: -2.56229  SlogP: 2.8049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186676  Sterimol/B1: 2.35576  Sterimol/B2: 4.16625  Sterimol/B3: 6.04561
  Sterimol/B4: 7.61349  Sterimol/L: 13.9591 
 
 Surface and Volume Properties
  Accessible surface: 569.757  Positive charged surface: 376.36  Negative charged surface: 155.387  Volume: 340.25
  Hydrophobic surface: 469.395  Hydrophilic surface: 100.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00320177
ASINEX-ZINC04230780