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CHEMBLOCK-ZINC00705229

 MMsINC code: MMs00506396
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.496 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: 0.0638007  Sterimol/B1: 2.49315  Sterimol/B2: 3.2391  Sterimol/B3: 5.5595
  Sterimol/B4: 5.75716  Sterimol/L: 18.5693 
 
 Surface and Volume Properties
  Accessible surface: 626.398  Positive charged surface: 384.595  Negative charged surface: 241.803  Volume: 362.125
  Hydrophobic surface: 467.887  Hydrophilic surface: 158.511
 
 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


MMs00506397
CHEMBLOCK-ZINC00705229