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CHEMDIV-ZINC06767864

 MMsINC code: MMs01017438
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(N=C(C=C1)c1cc(C)c(cc1)C)C(CC)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H25N3O3/c1-5-22(24(30)25-20-10-8-18(9-11-20)17(4)28)27-23(29)13-12-21(26-27)19-7-6-15(2)16(3)14-19/h6-14,22H,5H2,1-4H3,(H,25,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -6.40324  SlogP: 4.02584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119296  Sterimol/B1: 2.29777  Sterimol/B2: 2.58175  Sterimol/B3: 6.21617
  Sterimol/B4: 10.2095  Sterimol/L: 17.5498 
 
 Surface and Volume Properties
  Accessible surface: 704.903  Positive charged surface: 399.045  Negative charged surface: 305.858  Volume: 397.875
  Hydrophobic surface: 579.162  Hydrophilic surface: 125.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.