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ASINEX-ZINC04384189

 MMsINC code: MMs00328755
Type: Neutral
Formula: C17H26N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C17H26N6O3/c1-10-5-11(2)7-22(6-10)9-13-19-15-14(23(13)8-12(18)24)16(25)21(4)17(26)20(15)3/h10-11H,5-9H2,1-4H3,(H2,18,24)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.434 g/mol  logS: -1.82785  SlogP: 1.0209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122183  Sterimol/B1: 2.37541  Sterimol/B2: 4.59847  Sterimol/B3: 6.17809
  Sterimol/B4: 6.3854  Sterimol/L: 15.9957 
 
 Surface and Volume Properties
  Accessible surface: 584.902  Positive charged surface: 477.197  Negative charged surface: 107.704  Volume: 342.5
  Hydrophobic surface: 390.098  Hydrophilic surface: 194.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00328756
ASINEX-ZINC04384189