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NCID-ZINC05160391

 MMsINC code: MMs02445274
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N(C)C)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C23H28N2O5/c1-13(26)24-17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-18(25(2)3)19(27)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.05542  SlogP: 2.50127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239985  Sterimol/B1: 2.41032  Sterimol/B2: 2.56453  Sterimol/B3: 7.05124
  Sterimol/B4: 8.94713  Sterimol/L: 16.6185 
 
 Surface and Volume Properties
  Accessible surface: 662.538  Positive charged surface: 535.812  Negative charged surface: 126.726  Volume: 396.125
  Hydrophobic surface: 577.384  Hydrophilic surface: 85.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.