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CHEMDIV-ZINC03665829

 MMsINC code: MMs00916139
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCCCCCC2)ccc1
InChI:   InChI=1/C24H29N3O4/c1-31-19-13-9-12-18(16-19)27-23(29)26-21-15-8-7-14-20(21)24(27,30)22(28)25-17-10-5-3-2-4-6-11-17/h7-9,12-17,30H,2-6,10-11H2,1H3,(H,25,28)(H,26,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.84641  SlogP: 4.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187636  Sterimol/B1: 2.58715  Sterimol/B2: 2.93253  Sterimol/B3: 5.18782
  Sterimol/B4: 11.1209  Sterimol/L: 14.787 
 
 Surface and Volume Properties
  Accessible surface: 650.186  Positive charged surface: 439.739  Negative charged surface: 210.447  Volume: 404.75
  Hydrophobic surface: 536.846  Hydrophilic surface: 113.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.