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ANALYTICONDISCOVERY-ZINC04237087

 MMsINC code: MMs00032938
Type: Neutral
Formula: C28H23FN2O2
SMILES:   Fc1ccc(cc1)C(=O)N1CC2CC(C1)CN1C2=CC=C(c2cc3c(cc2)cccc3)C1=O
InChI:   InChI=1/C28H23FN2O2/c29-24-9-7-20(8-10-24)27(32)30-15-18-13-23(17-30)26-12-11-25(28(33)31(26)16-18)22-6-5-19-3-1-2-4-21(19)14-22/h1-12,14,18,23H,13,15-17H2/t18-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=130.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.502 g/mol  logS: -7.00024  SlogP: 4.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830922  Sterimol/B1: 3.92381  Sterimol/B2: 4.61987  Sterimol/B3: 6.03057
  Sterimol/B4: 6.32462  Sterimol/L: 16.3819 
 
 Surface and Volume Properties
  Accessible surface: 651.418  Positive charged surface: 375.791  Negative charged surface: 265.82  Volume: 414.25
  Hydrophobic surface: 603.496  Hydrophilic surface: 47.922
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.