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CHEMDIV-ZINC04733161

 MMsINC code: MMs00945666
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NC1CCCCC1)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-27-22(15-8-7-11-25-14-15)21(23(28)26-16-9-5-4-6-10-16)17-12-19(30-2)20(31-3)13-18(17)24(27)29/h7-8,11-14,16,21-22H,4-6,9-10H2,1-3H3,(H,26,28)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.73768  SlogP: 3.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166896  Sterimol/B1: 2.22702  Sterimol/B2: 2.2281  Sterimol/B3: 7.84932
  Sterimol/B4: 10.4078  Sterimol/L: 16.9923 
 
 Surface and Volume Properties
  Accessible surface: 676.872  Positive charged surface: 543.108  Negative charged surface: 133.765  Volume: 408.125
  Hydrophobic surface: 595.717  Hydrophilic surface: 81.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.