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ENAMINE-ZINC03310793

 MMsINC code: MMs01363798
Type: Neutral
Formula: C16H24N4O
SMILES:   o1c(nnc1CNCC(CN(C)C)(C)C)-c1ccccc1
InChI:   InChI=1/C16H24N4O/c1-16(2,12-20(3)4)11-17-10-14-18-19-15(21-14)13-8-6-5-7-9-13/h5-9,17H,10-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=93.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.395 g/mol  logS: -3.42743  SlogP: 2.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593946  Sterimol/B1: 2.23816  Sterimol/B2: 3.65738  Sterimol/B3: 4.46828
  Sterimol/B4: 5.43557  Sterimol/L: 18.1628 
 
 Surface and Volume Properties
  Accessible surface: 577.156  Positive charged surface: 410.807  Negative charged surface: 166.349  Volume: 303.375
  Hydrophobic surface: 464.807  Hydrophilic surface: 112.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01363799
ENAMINE-ZINC03310793