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NCID-ZINC04974826

 MMsINC code: MMs02422874
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1c(OC)c(OC)c2c(CCC(NC(=O)C)C3=CC(=O)C(NC)=CC=C23)c1C#N
InChI:   InChI=1/C23H25N3O5/c1-12(27)26-17-8-6-14-16(11-24)21(29-3)23(31-5)22(30-4)20(14)13-7-9-18(25-2)19(28)10-15(13)17/h7,9-10,17H,6,8H2,1-5H3,(H,25,28)(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.2754  SlogP: 2.03075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.279429  Sterimol/B1: 2.51941  Sterimol/B2: 4.03853  Sterimol/B3: 6.78508
  Sterimol/B4: 7.81718  Sterimol/L: 15.8603 
 
 Surface and Volume Properties
  Accessible surface: 629.6  Positive charged surface: 456.121  Negative charged surface: 173.479  Volume: 394.375
  Hydrophobic surface: 465.124  Hydrophilic surface: 164.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.