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ENAMINE-ZINC03433567

 MMsINC code: MMs01439035
Type: Ionized
Formula: C14H20N3O2+
SMILES:   O=C(NC(=O)NC)C([NH+]1CCc2c(C1)cccc2)C
InChI:   InChI=1/C14H19N3O2/c1-10(13(18)16-14(19)15-2)17-8-7-11-5-3-4-6-12(11)9-17/h3-6,10H,7-9H2,1-2H3,(H2,15,16,18,19)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -2.14412  SlogP: -0.26193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712418  Sterimol/B1: 2.02795  Sterimol/B2: 2.88382  Sterimol/B3: 5.11044
  Sterimol/B4: 6.0521  Sterimol/L: 16.6453 
 
 Surface and Volume Properties
  Accessible surface: 512.688  Positive charged surface: 363.707  Negative charged surface: 148.981  Volume: 266.125
  Hydrophobic surface: 382.626  Hydrophilic surface: 130.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01439034
ENAMINE-ZINC03433567