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PUBCHEM-ZINC05753443

 MMsINC code: MMs03371874
Type: Ionized
Formula: C13H22N5O3+
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)CN2CC[NH+](CC2)C)=C1
InChI:   InChI=1/C13H21N5O3/c1-15-4-6-18(7-5-15)9-11(19)14-10-8-12(20)17(3)13(21)16(10)2/h8H,4-7,9H2,1-3H3,(H,14,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.351 g/mol  logS: -0.64863  SlogP: -2.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029531  Sterimol/B1: 2.41999  Sterimol/B2: 3.1566  Sterimol/B3: 3.17607
  Sterimol/B4: 5.77692  Sterimol/L: 17.217 
 
 Surface and Volume Properties
  Accessible surface: 536.626  Positive charged surface: 445.465  Negative charged surface: 91.1615  Volume: 284
  Hydrophobic surface: 359.331  Hydrophilic surface: 177.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03371873
PUBCHEM-ZINC05753443