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COMGENEX-ZINC06775204

 MMsINC code: MMs01207330
Type: Neutral
Formula: C23H29FN2O3
SMILES:   Fc1ccccc1Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(C)c(C)c1C
InChI:   InChI=1/C23H29FN2O3/c1-5-29-23(28)19-10-8-12-25(13-19)22(27)21-16(3)15(2)17(4)26(21)14-18-9-6-7-11-20(18)24/h6-7,9,11,19H,5,8,10,12-14H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.494 g/mol  logS: -3.65662  SlogP: 4.28246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164353  Sterimol/B1: 2.80762  Sterimol/B2: 5.91098  Sterimol/B3: 6.35792
  Sterimol/B4: 6.50382  Sterimol/L: 16.5314 
 
 Surface and Volume Properties
  Accessible surface: 669.836  Positive charged surface: 446.801  Negative charged surface: 223.035  Volume: 394.875
  Hydrophobic surface: 591.555  Hydrophilic surface: 78.281
 
 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: no related molecules available.