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PUBCHEM-ZINC04157053

 MMsINC code: MMs03094559
Type: Neutral
Formula: C32H30FN3O
SMILES:   Fc1ccccc1C(CC(=O)NCCC(c1ccccc1)c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C32H30FN3O/c1-23-11-10-20-36-30(22-35-32(23)36)28(27-16-8-9-17-29(27)33)21-31(37)34-19-18-26(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-17,20,22,26,28H,18-19,21H2,1H3,(H,34,37)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.61 g/mol  logS: -6.48615  SlogP: 6.7702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126498  Sterimol/B1: 2.84021  Sterimol/B2: 3.69602  Sterimol/B3: 7.84417
  Sterimol/B4: 8.54088  Sterimol/L: 20.9935 
 
 Surface and Volume Properties
  Accessible surface: 823.642  Positive charged surface: 486.46  Negative charged surface: 337.181  Volume: 489.25
  Hydrophobic surface: 772.838  Hydrophilic surface: 50.804
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.