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IFLAB-ZINC04315342

 MMsINC code: MMs02039473
Type: Neutral
Formula: C17H24N4O
SMILES:   O=C(NC(C)C)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H24N4O/c1-12(2)18-16(22)11-21-9-5-6-13(10-21)17-19-14-7-3-4-8-15(14)20-17/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,22)(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -2.82325  SlogP: 2.2669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431079  Sterimol/B1: 2.31356  Sterimol/B2: 3.28065  Sterimol/B3: 3.71621
  Sterimol/B4: 6.91771  Sterimol/L: 18.5014 
 
 Surface and Volume Properties
  Accessible surface: 580.543  Positive charged surface: 413.625  Negative charged surface: 166.918  Volume: 304.25
  Hydrophobic surface: 463.897  Hydrophilic surface: 116.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02039474
IFLAB-ZINC04315342