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COMGENEX-ZINC06724881

 MMsINC code: MMs01195468
Type: Neutral
Formula: C25H30FN3O2
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCN1CCOCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H30FN3O2/c1-2-29-18-23(21-5-3-4-6-24(21)29)22(19-7-9-20(26)10-8-19)17-25(30)27-11-12-28-13-15-31-16-14-28/h3-10,18,22H,2,11-17H2,1H3,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.532 g/mol  logS: -4.11233  SlogP: 4.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109425  Sterimol/B1: 2.24306  Sterimol/B2: 2.34567  Sterimol/B3: 8.23505
  Sterimol/B4: 9.41911  Sterimol/L: 18.9324 
 
 Surface and Volume Properties
  Accessible surface: 746.701  Positive charged surface: 524.53  Negative charged surface: 217.06  Volume: 420.25
  Hydrophobic surface: 672.226  Hydrophilic surface: 74.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01195469
COMGENEX-ZINC06724881