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NCID-ZINC05106404

 MMsINC code: MMs02442435
Type: Neutral
Formula: C23H24N2O4
SMILES:   OC1C(CCN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CC(O)=O
InChI:   InChI=1/C23H24N2O4/c26-21(27)13-16-10-11-25(23(29)15-6-2-1-3-7-15)20(22(16)28)12-17-14-24-19-9-5-4-8-18(17)19/h1-9,14,16,20,22,24,28H,10-13H2,(H,26,27)/t16-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.64645  SlogP: 3.07687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139631  Sterimol/B1: 2.61709  Sterimol/B2: 4.41183  Sterimol/B3: 4.48235
  Sterimol/B4: 10.02  Sterimol/L: 16.7302 
 
 Surface and Volume Properties
  Accessible surface: 641.114  Positive charged surface: 389.586  Negative charged surface: 247.979  Volume: 367.375
  Hydrophobic surface: 472.14  Hydrophilic surface: 168.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02442436
NCID-ZINC05106404