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CHEMDIV-ZINC04733322

 MMsINC code: MMs00945720
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.275 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: 0.304384  Sterimol/B1: 2.42939  Sterimol/B2: 4.65017  Sterimol/B3: 6.60031
  Sterimol/B4: 8.04119  Sterimol/L: 15.5378 
 
 Surface and Volume Properties
  Accessible surface: 662.835  Positive charged surface: 518.618  Negative charged surface: 144.217  Volume: 408
  Hydrophobic surface: 587.636  Hydrophilic surface: 75.199
 
 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.