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CHEMDIV-ZINC04004368

 MMsINC code: MMs00922382
Type: Neutral
Formula: C18H28N6O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCC)CN1CCN(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.50041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.46 g/mol  logS: -2.16124  SlogP: 1.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593622  Sterimol/B1: 2.42558  Sterimol/B2: 3.38276  Sterimol/B3: 4.05101
  Sterimol/B4: 10.6833  Sterimol/L: 17.8529 
 
 Surface and Volume Properties
  Accessible surface: 684.069  Positive charged surface: 540.74  Negative charged surface: 143.329  Volume: 371.375
  Hydrophobic surface: 468.265  Hydrophilic surface: 215.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00922383
CHEMDIV-ZINC04004368