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ASINEX-ZINC00626401

 MMsINC code: MMs00142711
Type: Tautomer
Formula: C24H24N2O3
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccc(cc1)CC
InChI:   InChI=1/C24H24N2O3/c1-3-16-8-10-17(11-9-16)22-21(15(2)27)23(28)24(29)26(22)13-12-18-14-25-20-7-5-4-6-19(18)20/h4-11,14,22,25,27H,3,12-13H2,1-2H3/b21-15-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.21047  SlogP: 4.35284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165747  Sterimol/B1: 2.47684  Sterimol/B2: 2.88722  Sterimol/B3: 5.25993
  Sterimol/B4: 9.88556  Sterimol/L: 15.9678 
 
 Surface and Volume Properties
  Accessible surface: 626.107  Positive charged surface: 378.016  Negative charged surface: 244.723  Volume: 380.5
  Hydrophobic surface: 435.908  Hydrophilic surface: 190.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00142708
ASINEX-ZINC00626401