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CHEMDIV-ZINC04004368

 MMsINC code: MMs00922383
Type: Ionized
Formula: C18H29N6O4+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)C[NH+]1CCN(CC1)C(OCC)=O)C
InChI:   InChI=1/C18H28N6O4/c1-4-6-7-24-13(19-15-14(24)16(25)20-17(26)21(15)3)12-22-8-10-23(11-9-22)18(27)28-5-2/h4-12H2,1-3H3,(H,20,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.468 g/mol  logS: -2.13685  SlogP: 0.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465251  Sterimol/B1: 2.41588  Sterimol/B2: 2.68528  Sterimol/B3: 4.03891
  Sterimol/B4: 10.7483  Sterimol/L: 18.1047 
 
 Surface and Volume Properties
  Accessible surface: 689.758  Positive charged surface: 547.634  Negative charged surface: 142.123  Volume: 376
  Hydrophobic surface: 456.736  Hydrophilic surface: 233.022
 
 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:


MMs00922382
CHEMDIV-ZINC04004368