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ASINEX-ZINC04813096

 MMsINC code: MMs00372169
Type: Tautomer
Formula: C24H23N3O3
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCCn2ccnc2)C1=O)c1ccccc1
InChI:   InChI=1/C24H23N3O3/c1-17-8-10-19(11-9-17)22(28)20-21(18-6-3-2-4-7-18)27(24(30)23(20)29)14-5-13-26-15-12-25-16-26/h2-4,6-12,15-16,21,28H,5,13-14H2,1H3/b22-20-/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.83086  SlogP: 4.06542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196858  Sterimol/B1: 2.35805  Sterimol/B2: 4.50819  Sterimol/B3: 5.80003
  Sterimol/B4: 8.64184  Sterimol/L: 16.0619 
 
 Surface and Volume Properties
  Accessible surface: 656.184  Positive charged surface: 418.623  Negative charged surface: 237.561  Volume: 388
  Hydrophobic surface: 509.814  Hydrophilic surface: 146.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00372166
ASINEX-ZINC04813096