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IBS-ZINC05307262

 MMsINC code: MMs01937814
Type: Neutral
Formula: C24H22N2O4
SMILES:   O=C1N(C(=O)C2C1C(N1C2CCC1)C(=O)c1ccccc1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H22N2O4/c1-14(27)15-9-11-17(12-10-15)26-23(29)19-18-8-5-13-25(18)21(20(19)24(26)30)22(28)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-21H,5,8,13H2,1H3/t18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.54072  SlogP: 2.7243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1108  Sterimol/B1: 3.59501  Sterimol/B2: 4.08653  Sterimol/B3: 6.21345
  Sterimol/B4: 6.45923  Sterimol/L: 16.3003 
 
 Surface and Volume Properties
  Accessible surface: 640.804  Positive charged surface: 382.732  Negative charged surface: 258.072  Volume: 378.25
  Hydrophobic surface: 527.598  Hydrophilic surface: 113.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.