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ACROSORGANICS-ZINC02379287

 MMsINC code: MMs00013357
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H27N3O4/c1-23(2,3)30-22(29)25-26(15-16-9-5-4-6-10-16)20(21(27)28)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,29)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.47744  SlogP: 4.37187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.62078  Sterimol/B1: 2.55326  Sterimol/B2: 5.50296  Sterimol/B3: 6.65821
  Sterimol/B4: 7.95115  Sterimol/L: 12.2807 
 
 Surface and Volume Properties
  Accessible surface: 594.308  Positive charged surface: 375.089  Negative charged surface: 215.779  Volume: 400.5
  Hydrophobic surface: 411.168  Hydrophilic surface: 183.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00013358
ACROSORGANICS-ZINC02379287