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PUBCHEM-ZINC06358750

 MMsINC code: MMs03685178
Type: Neutral
Formula: C16H21N3O3
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.30033  SlogP: 1.26307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144388  Sterimol/B1: 3.26822  Sterimol/B2: 4.07191  Sterimol/B3: 4.08245
  Sterimol/B4: 8.29484  Sterimol/L: 12.873 
 
 Surface and Volume Properties
  Accessible surface: 513.843  Positive charged surface: 330.344  Negative charged surface: 180.252  Volume: 289.625
  Hydrophobic surface: 292.072  Hydrophilic surface: 221.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03685179
PUBCHEM-ZINC06358750