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CHEMDIV-ZINC02240972

 MMsINC code: MMs00872341
Type: Neutral
Formula: C18H29N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C18H29N5O2/c1-6-7-23-14(11-22-9-12(2)8-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -2.07827  SlogP: 2.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16817  Sterimol/B1: 2.10297  Sterimol/B2: 2.71005  Sterimol/B3: 6.30934
  Sterimol/B4: 9.79626  Sterimol/L: 15.7296 
 
 Surface and Volume Properties
  Accessible surface: 616.188  Positive charged surface: 489.664  Negative charged surface: 126.524  Volume: 349
  Hydrophobic surface: 459.496  Hydrophilic surface: 156.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00872342
CHEMDIV-ZINC02240972