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ASINEX-ZINC00847059

 MMsINC code: MMs00190691
Type: Tautomer
Formula: C24H23N3O3
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O3/c1-17-8-10-18(11-9-17)21-20(22(28)19-6-3-2-4-7-19)23(29)24(30)27(21)14-5-13-26-15-12-25-16-26/h2-4,6-12,15-16,20-21H,5,13-14H2,1H3/t20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.7292  SlogP: 3.59522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156082  Sterimol/B1: 2.33784  Sterimol/B2: 4.39477  Sterimol/B3: 5.06273
  Sterimol/B4: 8.86829  Sterimol/L: 17.831 
 
 Surface and Volume Properties
  Accessible surface: 658.833  Positive charged surface: 421.875  Negative charged surface: 236.958  Volume: 390.375
  Hydrophobic surface: 522.672  Hydrophilic surface: 136.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00190690
ASINEX-ZINC00847059