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AURORAFEINCHEMIE-ZINC01569736

 MMsINC code: MMs00448555
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C1NCCC1
InChI:   InChI=1/C14H19N3O2/c15-13(18)12(9-10-5-2-1-3-6-10)17-14(19)11-7-4-8-16-11/h1-3,5-6,11-12,16H,4,7-9H2,(H2,15,18)(H,17,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -2.19036  SlogP: -0.04883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126161  Sterimol/B1: 2.53926  Sterimol/B2: 3.19926  Sterimol/B3: 3.76244
  Sterimol/B4: 9.28921  Sterimol/L: 11.891 
 
 Surface and Volume Properties
  Accessible surface: 493.973  Positive charged surface: 328.663  Negative charged surface: 165.31  Volume: 259
  Hydrophobic surface: 345.493  Hydrophilic surface: 148.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00448556
AURORAFEINCHEMIE-ZINC01569736