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CHEMDIV-ZINC02357439

 MMsINC code: MMs00874369
Type: Ionized
Formula: C20H33N6O4+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)C[NH+]1CCN(CC1)C(OCC)=O)C
InChI:   InChI=1/C20H32N6O4/c1-5-7-8-9-26-15(14-24-10-12-25(13-11-24)20(29)30-6-2)21-17-16(26)18(27)23(4)19(28)22(17)3/h5-14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.522 g/mol  logS: -2.54608  SlogP: 1.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465516  Sterimol/B1: 2.23615  Sterimol/B2: 3.55685  Sterimol/B3: 3.58167
  Sterimol/B4: 11.9888  Sterimol/L: 18.7772 
 
 Surface and Volume Properties
  Accessible surface: 749.232  Positive charged surface: 618.91  Negative charged surface: 130.322  Volume: 415.875
  Hydrophobic surface: 564.437  Hydrophilic surface: 184.795
 
 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:


MMs00874368
CHEMDIV-ZINC02357439