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PUBCHEM-ZINC05976666

 MMsINC code: MMs03472110
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1c2CC(CCc2nc(N)c1C#N)C(C)(C)C
InChI:   InChI=1/C23H29N3O3/c1-23(2,3)14-7-8-17-15(11-14)20(16(12-24)22(25)26-17)13-9-18(27-4)21(29-6)19(10-13)28-5/h9-10,14H,7-8,11H2,1-6H3,(H2,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -6.23702  SlogP: 4.37922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236059  Sterimol/B1: 3.28542  Sterimol/B2: 4.02207  Sterimol/B3: 6.15311
  Sterimol/B4: 8.83408  Sterimol/L: 14.4584 
 
 Surface and Volume Properties
  Accessible surface: 656.573  Positive charged surface: 501.98  Negative charged surface: 153.217  Volume: 394.625
  Hydrophobic surface: 452.425  Hydrophilic surface: 204.148
 
 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.