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ASINEX-ZINC00633239

 MMsINC code: MMs00143784
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccc(cc1)C)N1CCN(CC1)C)C
InChI:   InChI=1/C19H24N6O2/c1-13-4-6-14(7-5-13)12-25-15-16(23(3)19(27)21-17(15)26)20-18(25)24-10-8-22(2)9-11-24/h4-7H,8-12H2,1-3H3,(H,21,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -3.61202  SlogP: 1.55762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165423  Sterimol/B1: 2.31505  Sterimol/B2: 2.77955  Sterimol/B3: 5.30051
  Sterimol/B4: 11.5012  Sterimol/L: 14.5201 
 
 Surface and Volume Properties
  Accessible surface: 606.029  Positive charged surface: 468.175  Negative charged surface: 137.854  Volume: 351.375
  Hydrophobic surface: 460.754  Hydrophilic surface: 145.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00143785
ASINEX-ZINC00633239