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CHEMDIV-ZINC06309078

 MMsINC code: MMs00998371
Type: Neutral
Formula: C19H31N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(C)C)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C19H31N5O2/c1-12(2)8-24-15(11-23-9-13(3)7-14(4)10-23)20-17-16(24)18(25)22(6)19(26)21(17)5/h12-14H,7-11H2,1-6H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -2.28004  SlogP: 3.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133735  Sterimol/B1: 2.38209  Sterimol/B2: 4.95698  Sterimol/B3: 6.13573
  Sterimol/B4: 6.51575  Sterimol/L: 15.9896 
 
 Surface and Volume Properties
  Accessible surface: 598.356  Positive charged surface: 486.296  Negative charged surface: 112.061  Volume: 364.75
  Hydrophobic surface: 459.62  Hydrophilic surface: 138.736
 
 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


MMs00998372
CHEMDIV-ZINC06309078