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CHEMBLOCK-ZINC00705228

 MMsINC code: MMs00506394
Type: Neutral
Formula: C22H26N2O3
SMILES:   OC(=O)C1(CCC(C(=O)Nc2ccc(Nc3ccccc3)cc2)C1(C)C)C
InChI:   InChI=1/C22H26N2O3/c1-21(2)18(13-14-22(21,3)20(26)27)19(25)24-17-11-9-16(10-12-17)23-15-7-5-4-6-8-15/h4-12,18,23H,13-14H2,1-3H3,(H,24,25)(H,26,27)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.70245  SlogP: 4.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792441  Sterimol/B1: 2.70115  Sterimol/B2: 4.39587  Sterimol/B3: 4.41922
  Sterimol/B4: 5.77107  Sterimol/L: 18.0688 
 
 Surface and Volume Properties
  Accessible surface: 618.952  Positive charged surface: 380.188  Negative charged surface: 238.763  Volume: 361.875
  Hydrophobic surface: 465.971  Hydrophilic surface: 152.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00506395
CHEMBLOCK-ZINC00705228