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CHEMDIV-ZINC06782850

 MMsINC code: MMs01022677
Type: Neutral
Formula: C24H27FN2O2
SMILES:   Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCCC(=O)NCC1OCCC1
InChI:   InChI=1/C24H27FN2O2/c25-20-12-10-18(11-13-20)16-27-17-19(22-7-1-2-8-23(22)27)5-3-9-24(28)26-15-21-6-4-14-29-21/h1-2,7-8,10-13,17,21H,3-6,9,14-16H2,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.49 g/mol  logS: -4.61798  SlogP: 4.71297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327265  Sterimol/B1: 2.4591  Sterimol/B2: 2.84662  Sterimol/B3: 4.5207
  Sterimol/B4: 9.08393  Sterimol/L: 21.7911 
 
 Surface and Volume Properties
  Accessible surface: 718.097  Positive charged surface: 475.669  Negative charged surface: 237.709  Volume: 396.75
  Hydrophobic surface: 642.444  Hydrophilic surface: 75.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.