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ENAMINE-ZINC03433567

 MMsINC code: MMs01439034
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C(NC(=O)NC)C(N1CCc2c(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)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -2.16851  SlogP: 1.15517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649889  Sterimol/B1: 2.07018  Sterimol/B2: 2.63109  Sterimol/B3: 5.01773
  Sterimol/B4: 6.46128  Sterimol/L: 16.2559 
 
 Surface and Volume Properties
  Accessible surface: 497.854  Positive charged surface: 354.857  Negative charged surface: 142.997  Volume: 256
  Hydrophobic surface: 378.422  Hydrophilic surface: 119.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01439035
ENAMINE-ZINC03433567