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CHEMDIV-ZINC04907000

 MMsINC code: MMs00963253
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1CCCC1CN1C(=O)c2c(N(CC(=O)Nc3ccc(cc3)C(C)C)C1=O)cccc2
InChI:   InChI=1/C24H27N3O4/c1-16(2)17-9-11-18(12-10-17)25-22(28)15-26-21-8-4-3-7-20(21)23(29)27(24(26)30)14-19-6-5-13-31-19/h3-4,7-12,16,19H,5-6,13-15H2,1-2H3,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.92173  SlogP: 4.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577671  Sterimol/B1: 3.09492  Sterimol/B2: 3.76085  Sterimol/B3: 3.9279
  Sterimol/B4: 8.90062  Sterimol/L: 19.6985 
 
 Surface and Volume Properties
  Accessible surface: 711.948  Positive charged surface: 482.751  Negative charged surface: 229.197  Volume: 409.125
  Hydrophobic surface: 581.071  Hydrophilic surface: 130.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.