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ASINEX-ZINC04384190

 MMsINC code: MMs00328757
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.01455 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: 0.124002  Sterimol/B1: 2.3196  Sterimol/B2: 3.88075  Sterimol/B3: 6.00293
  Sterimol/B4: 7.99281  Sterimol/L: 15.7001 
 
 Surface and Volume Properties
  Accessible surface: 603.828  Positive charged surface: 478.138  Negative charged surface: 125.69  Volume: 344.875
  Hydrophobic surface: 386.589  Hydrophilic surface: 217.239
 
 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


MMs00328758
ASINEX-ZINC04384190