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AURORAFEINCHEMIE-ZINC05857495

 MMsINC code: MMs00476529
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C(NC1CCCc2c1cccc2)C(NC(=O)N)C
InChI:   InChI=1/C14H19N3O2/c1-9(16-14(15)19)13(18)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,17,18)(H3,15,16,19)/t9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -2.87886  SlogP: 1.33247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854452  Sterimol/B1: 2.10729  Sterimol/B2: 4.81667  Sterimol/B3: 4.90259
  Sterimol/B4: 5.0909  Sterimol/L: 14.5772 
 
 Surface and Volume Properties
  Accessible surface: 489.072  Positive charged surface: 328.045  Negative charged surface: 161.027  Volume: 255.5
  Hydrophobic surface: 315.512  Hydrophilic surface: 173.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.