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ASINEX-ZINC00753776

 MMsINC code: MMs00156874
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C25H22N2O3/c1-30-25(29)23(15-20-16-26-22-10-6-5-9-21(20)22)27-24(28)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16,23,26H,15H2,1H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.48483  SlogP: 4.34897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866305  Sterimol/B1: 1.969  Sterimol/B2: 3.78068  Sterimol/B3: 4.28852
  Sterimol/B4: 11.3388  Sterimol/L: 18.4983 
 
 Surface and Volume Properties
  Accessible surface: 688.943  Positive charged surface: 392.783  Negative charged surface: 282.863  Volume: 391.875
  Hydrophobic surface: 588.957  Hydrophilic surface: 99.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.