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ASINEX-ZINC04370600

 MMsINC code: MMs00327556
Type: Neutral
Formula: C19H29N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C(C)(C)C)CN1CCCCC1)C
InChI:   InChI=1/C19H29N5O3/c1-19(2,3)13(25)11-24-14(12-23-9-7-6-8-10-23)20-16-15(24)17(26)22(5)18(27)21(16)4/h6-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -2.08977  SlogP: 2.6588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139237  Sterimol/B1: 2.37613  Sterimol/B2: 2.5444  Sterimol/B3: 5.06929
  Sterimol/B4: 11.0011  Sterimol/L: 14.5332 
 
 Surface and Volume Properties
  Accessible surface: 634.12  Positive charged surface: 500.755  Negative charged surface: 133.365  Volume: 366.875
  Hydrophobic surface: 489.051  Hydrophilic surface: 145.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00327557
ASINEX-ZINC04370600