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ASINEX-ZINC04370600

 MMsINC code: MMs00327557
Type: Ionized
Formula: C19H30N5O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C(C)(C)C)C[NH+]1CCCCC1)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.4159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -2.06538  SlogP: 1.2417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134596  Sterimol/B1: 2.27788  Sterimol/B2: 2.85732  Sterimol/B3: 5.25308
  Sterimol/B4: 11.0462  Sterimol/L: 14.1928 
 
 Surface and Volume Properties
  Accessible surface: 633.746  Positive charged surface: 519.845  Negative charged surface: 113.902  Volume: 374.375
  Hydrophobic surface: 496.16  Hydrophilic surface: 137.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00327556
ASINEX-ZINC04370600