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CHEMDIV-ZINC00245738

 MMsINC code: MMs00845703
Type: Ionized
Formula: C18H30N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)C)C[NH+]1CC(CCC1)C)C
InChI:   InChI=1/C18H29N5O2/c1-12(2)9-23-14(11-22-8-6-7-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -2.05388  SlogP: 1.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105278  Sterimol/B1: 3.14594  Sterimol/B2: 4.25795  Sterimol/B3: 5.97145
  Sterimol/B4: 6.43282  Sterimol/L: 16.0711 
 
 Surface and Volume Properties
  Accessible surface: 620.131  Positive charged surface: 506.159  Negative charged surface: 113.971  Volume: 355.125
  Hydrophobic surface: 471.164  Hydrophilic surface: 148.967
 
 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:


MMs00845702
CHEMDIV-ZINC00245738