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IBS-ZINC05185778

 MMsINC code: MMs01928302
Type: Neutral
Formula: C18H24N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCc1ccc(cc1)C)N1CC(CCC1)C
InChI:   InChI=1/C18H24N6O2/c1-12-5-7-14(8-6-12)10-20-18-21-16(19)15(24(25)26)17(22-18)23-9-3-4-13(2)11-23/h5-8,13H,3-4,9-11H2,1-2H3,(H3,19,20,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -4.94472  SlogP: 3.39022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850695  Sterimol/B1: 2.90843  Sterimol/B2: 4.17281  Sterimol/B3: 4.31153
  Sterimol/B4: 8.35072  Sterimol/L: 16.8679 
 
 Surface and Volume Properties
  Accessible surface: 640.837  Positive charged surface: 434.105  Negative charged surface: 206.733  Volume: 340.875
  Hydrophobic surface: 436.521  Hydrophilic surface: 204.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.