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ASINEX-ZINC00924065

 MMsINC code: MMs00222655
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1C(OC)=O)C1Nc2c(C3=C1C(=O)CCC3)c1c(nccc1)cc2
InChI:   InChI=1/C25H22N2O4/c1-30-21-13-14(8-9-16(21)25(29)31-2)24-23-17(5-3-7-20(23)28)22-15-6-4-12-26-18(15)10-11-19(22)27-24/h4,6,8-13,24,27H,3,5,7H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.37654  SlogP: 4.7989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156006  Sterimol/B1: 3.12989  Sterimol/B2: 3.2713  Sterimol/B3: 5.62004
  Sterimol/B4: 7.80847  Sterimol/L: 16.6603 
 
 Surface and Volume Properties
  Accessible surface: 654.99  Positive charged surface: 480.634  Negative charged surface: 170.065  Volume: 386.125
  Hydrophobic surface: 551.278  Hydrophilic surface: 103.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.