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ASINEX-ZINC04370710

 MMsINC code: MMs00327636
Type: Ionized
Formula: C17H28N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)C[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C17H27N5O2/c1-11(2)22-13(10-21-8-6-12(3)7-9-21)18-15-14(22)16(23)20(5)17(24)19(15)4/h11-12H,6-10H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -2.291  SlogP: 1.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961346  Sterimol/B1: 2.4903  Sterimol/B2: 4.28366  Sterimol/B3: 5.09542
  Sterimol/B4: 7.20398  Sterimol/L: 16.3308 
 
 Surface and Volume Properties
  Accessible surface: 587.538  Positive charged surface: 473.852  Negative charged surface: 113.686  Volume: 339
  Hydrophobic surface: 436.744  Hydrophilic surface: 150.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00327635
ASINEX-ZINC04370710