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NCID-ZINC01611902

 MMsINC code: MMs02262424
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1N(C)C(N(C(=O)c2ccccc2)C1(Cc1ccccc1)CC(O)=O)C(C)(C)C
InChI:   InChI=1/C24H28N2O4/c1-23(2,3)21-25(4)22(30)24(16-19(27)28,15-17-11-7-5-8-12-17)26(21)20(29)18-13-9-6-10-14-18/h5-14,21H,15-16H2,1-4H3,(H,27,28)/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=364.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.16082  SlogP: 3.42917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438781  Sterimol/B1: 2.80414  Sterimol/B2: 4.60079  Sterimol/B3: 6.30789
  Sterimol/B4: 8.84678  Sterimol/L: 13.0372 
 
 Surface and Volume Properties
  Accessible surface: 588.623  Positive charged surface: 355.837  Negative charged surface: 232.786  Volume: 389
  Hydrophobic surface: 454.522  Hydrophilic surface: 134.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02262425
NCID-ZINC01611902