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KEYORGANICS-ZINC01395470

 MMsINC code: MMs02102774
Type: Neutral
Formula: C25H25N3O6
SMILES:   O(C(C(=O)n1cc(c2cc(OC)ccc12)CC1C(=O)N(C)C(=O)N(C)C1=O)C)c1cc
ccc1
InChI:   InChI=1/C25H25N3O6/c1-15(34-17-8-6-5-7-9-17)22(29)28-14-16(19-13-18(33-4)10-11-21(19)28)12-20-23(30)26(2)25(32)27(3)24(20)31/h5-11,13-15,20H,12H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.49 g/mol  logS: -4.69519  SlogP: 2.96667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724828  Sterimol/B1: 1.99519  Sterimol/B2: 6.46133  Sterimol/B3: 6.95312
  Sterimol/B4: 7.15523  Sterimol/L: 17.6283 
 
 Surface and Volume Properties
  Accessible surface: 725.092  Positive charged surface: 485.752  Negative charged surface: 237.078  Volume: 422.625
  Hydrophobic surface: 579.435  Hydrophilic surface: 145.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.