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ASINEX-ZINC04813096

 MMsINC code: MMs00372170
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)=95.5219 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: 0.106093  Sterimol/B1: 2.97305  Sterimol/B2: 4.01254  Sterimol/B3: 4.37702
  Sterimol/B4: 9.26374  Sterimol/L: 18.5059 
 
 Surface and Volume Properties
  Accessible surface: 684.466  Positive charged surface: 428.254  Negative charged surface: 256.211  Volume: 392.125
  Hydrophobic surface: 560.374  Hydrophilic surface: 124.092
 
 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