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NCID-ZINC01703491

 MMsINC code: MMs02332519
Type: Neutral
Formula: C17H20N4O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(C)C)C
InChI:   InChI=1/C17H20N4O4/c1-9(2)14(16(23)19-10(3)17(24)25)21-15(22)13-8-18-11-6-4-5-7-12(11)20-13/h4-10,14H,1-3H3,(H,19,23)(H,21,22)(H,24,25)/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -2.2095  SlogP: 0.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780077  Sterimol/B1: 2.3416  Sterimol/B2: 3.90311  Sterimol/B3: 4.02319
  Sterimol/B4: 8.12212  Sterimol/L: 18.2468 
 
 Surface and Volume Properties
  Accessible surface: 598.182  Positive charged surface: 377.124  Negative charged surface: 221.058  Volume: 318.125
  Hydrophobic surface: 356.796  Hydrophilic surface: 241.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02332520
NCID-ZINC01703491