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FDA-ZINC01530707

 MMsINC code: MMs01725525
Type: Neutral
Formula: C21H27NO
SMILES:   O=C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -3.90428  SlogP: 4.292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.436096  Sterimol/B1: 2.1333  Sterimol/B2: 2.53281  Sterimol/B3: 7.02368
  Sterimol/B4: 9.02477  Sterimol/L: 12.4778 
 
 Surface and Volume Properties
  Accessible surface: 534.158  Positive charged surface: 358.025  Negative charged surface: 176.133  Volume: 330.5
  Hydrophobic surface: 485.127  Hydrophilic surface: 49.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01725526
FDA-ZINC01530707