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CHEMDIV-ZINC05284105

 MMsINC code: MMs00995653
Type: Neutral
Formula: C22H31N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H31N3O3/c1-22(2,3)28-21(27)25-19(20(26)24-16-9-5-4-6-10-16)13-15-14-23-18-12-8-7-11-17(15)18/h7-8,11-12,14,16,19,23H,4-6,9-10,13H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -4.58454  SlogP: 4.05257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579984  Sterimol/B1: 2.12886  Sterimol/B2: 3.72534  Sterimol/B3: 4.59862
  Sterimol/B4: 8.8386  Sterimol/L: 17.3669 
 
 Surface and Volume Properties
  Accessible surface: 652.285  Positive charged surface: 454.312  Negative charged surface: 194.84  Volume: 387.25
  Hydrophobic surface: 498.35  Hydrophilic surface: 153.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.