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CHEMDIV-ZINC04733319

 MMsINC code: MMs00945718
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCCCCC1)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-26-22(16-9-8-10-25-15-16)21(24(29)27-11-6-4-5-7-12-27)17-13-19(30-2)20(31-3)14-18(17)23(26)28/h8-10,13-15,21-22H,4-7,11-12H2,1-3H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.11647  SlogP: 3.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287786  Sterimol/B1: 2.2565  Sterimol/B2: 2.4206  Sterimol/B3: 8.08463
  Sterimol/B4: 10.1371  Sterimol/L: 15.0715 
 
 Surface and Volume Properties
  Accessible surface: 648.466  Positive charged surface: 517.195  Negative charged surface: 131.271  Volume: 406.875
  Hydrophobic surface: 579.197  Hydrophilic surface: 69.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.