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CHEMDIV-ZINC03038502

 MMsINC code: MMs00906478
Type: Neutral
Formula: C21H29FN2O2
SMILES:   Fc1ccc(cc1)C1N(C(CC)C)C(=O)CN(C1=O)C1CCC(CC1)C
InChI:   InChI=1/C21H29FN2O2/c1-4-15(3)24-19(25)13-23(18-11-5-14(2)6-12-18)21(26)20(24)16-7-9-17(22)10-8-16/h7-10,14-15,18,20H,4-6,11-13H2,1-3H3/t14-,15-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.473 g/mol  logS: -4.77797  SlogP: 4.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133864  Sterimol/B1: 2.09896  Sterimol/B2: 3.15118  Sterimol/B3: 5.11152
  Sterimol/B4: 10.0766  Sterimol/L: 15.0674 
 
 Surface and Volume Properties
  Accessible surface: 591.159  Positive charged surface: 393.293  Negative charged surface: 197.867  Volume: 359.375
  Hydrophobic surface: 490.261  Hydrophilic surface: 100.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.