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IFLAB-ZINC02457333

MMsINC code: MMs01990446

Type: Neutral
Formula: C24H22N2O4
SMILES:   O(c1ccc(N2CCN(CC2)C(=O)c2cc(ccc2)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C24H22N2O4/c27-23(18-5-4-6-19(17-18)24(28)29)26-15-13-25(14-16-26)20-9-11-22(12-10-20)30-21-7-2-1-3-8-21/h1-12,17H,13-16H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=186.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.04772  SlogP: 4.1395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964436  Sterimol/B1: 2.93713  Sterimol/B2: 3.08463  Sterimol/B3: 6.00861
  Sterimol/B4: 6.19688  Sterimol/L: 19.5206 
 
 Surface and Volume Properties
  Accessible surface: 675.738  Positive charged surface: 407.345  Negative charged surface: 268.393  Volume: 381.75
  Hydrophobic surface: 536.323  Hydrophilic surface: 139.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01990447
IFLAB-ZINC02457333