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CHEMDIV-ZINC00245668

 MMsINC code: MMs00845689
Type: Ionized
Formula: C17H28N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC)C[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C17H27N5O2/c1-5-8-22-13(11-21-9-6-7-12(2)10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -1.85211  SlogP: 1.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077849  Sterimol/B1: 2.21512  Sterimol/B2: 3.37332  Sterimol/B3: 3.75171
  Sterimol/B4: 10.1135  Sterimol/L: 16.156 
 
 Surface and Volume Properties
  Accessible surface: 601.231  Positive charged surface: 494.566  Negative charged surface: 106.665  Volume: 338.75
  Hydrophobic surface: 462.772  Hydrophilic surface: 138.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00845688
CHEMDIV-ZINC00245668