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CHEMSTAR-ZINC04091887

 MMsINC code: MMs01102185
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=N\NC(OCC)=O)c1ccccc1C(CC)C
InChI:   InChI=1/C24H29N3O3/c1-4-18(3)20-10-7-9-13-23(20)30-15-14-27-17-19(16-25-26-24(28)29-5-2)21-11-6-8-12-22(21)27/h6-13,16-18H,4-5,14-15H2,1-3H3,(H,26,28)/b25-16+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.90904  SlogP: 5.5802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694956  Sterimol/B1: 2.14193  Sterimol/B2: 3.98818  Sterimol/B3: 6.02525
  Sterimol/B4: 7.43028  Sterimol/L: 20.6116 
 
 Surface and Volume Properties
  Accessible surface: 757.054  Positive charged surface: 495.011  Negative charged surface: 256.47  Volume: 416.75
  Hydrophobic surface: 581.201  Hydrophilic surface: 175.853
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.