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IBS-ZINC02252802

 MMsINC code: MMs01815699
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1C2=C(C(C(C(OC)=O)=C1N)c1cccnc1)C(=O)N(CCc1ccccc1)C(=C2)C
InChI:   InChI=1/C24H23N3O4/c1-15-13-18-20(23(28)27(15)12-10-16-7-4-3-5-8-16)19(17-9-6-11-26-14-17)21(22(25)31-18)24(29)30-2/h3-9,11,13-14,19H,10,12,25H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.46717  SlogP: 2.78147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693531  Sterimol/B1: 2.41999  Sterimol/B2: 4.10319  Sterimol/B3: 4.53393
  Sterimol/B4: 9.26003  Sterimol/L: 18.5907 
 
 Surface and Volume Properties
  Accessible surface: 682.76  Positive charged surface: 446.015  Negative charged surface: 236.744  Volume: 394.5
  Hydrophobic surface: 566.716  Hydrophilic surface: 116.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.