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IFLAB-ZINC04373132

 MMsINC code: MMs02048798
Type: Neutral
Formula: C16H18N4O3
SMILES:   o1nc(NC(=O)NC2CC(=O)N(C2)c2ccc(cc2)C)cc1C
InChI:   InChI=1/C16H18N4O3/c1-10-3-5-13(6-4-10)20-9-12(8-15(20)21)17-16(22)18-14-7-11(2)23-19-14/h3-7,12H,8-9H2,1-2H3,(H2,17,18,19,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -3.09431  SlogP: 2.21844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309358  Sterimol/B1: 2.94806  Sterimol/B2: 3.31241  Sterimol/B3: 4.04704
  Sterimol/B4: 4.72969  Sterimol/L: 19.898 
 
 Surface and Volume Properties
  Accessible surface: 573.278  Positive charged surface: 339.546  Negative charged surface: 233.732  Volume: 295
  Hydrophobic surface: 433.265  Hydrophilic surface: 140.013
 
 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: no related molecules available.