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CHEMDIV-ZINC02208291

 MMsINC code: MMs00871798
Type: Neutral
Formula: C18H30N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC(C)C)CN1CCN(CC1)C)C
InChI:   InChI=1/C18H30N6O2/c1-13(2)6-7-24-14(12-23-10-8-20(3)9-11-23)19-16-15(24)17(25)22(5)18(26)21(16)4/h13H,6-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.478 g/mol  logS: -1.99775  SlogP: 1.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175913  Sterimol/B1: 2.48164  Sterimol/B2: 2.82397  Sterimol/B3: 5.45828
  Sterimol/B4: 11.1746  Sterimol/L: 15.6963 
 
 Surface and Volume Properties
  Accessible surface: 633.758  Positive charged surface: 540.929  Negative charged surface: 92.8288  Volume: 360.375
  Hydrophobic surface: 503.987  Hydrophilic surface: 129.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00871799
CHEMDIV-ZINC02208291