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COMGENEX-ZINC06724880

 MMsINC code: MMs01195467
Type: Ionized
Formula: C25H31FN3O2+
SMILES:   Fc1ccc(cc1)C(CC(=O)NCC[NH+]1CCOCC1)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)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.54 g/mol  logS: -4.08794  SlogP: 2.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110903  Sterimol/B1: 2.81758  Sterimol/B2: 4.43498  Sterimol/B3: 5.98764
  Sterimol/B4: 7.65831  Sterimol/L: 18.8344 
 
 Surface and Volume Properties
  Accessible surface: 730.486  Positive charged surface: 512.546  Negative charged surface: 214.133  Volume: 428.5
  Hydrophobic surface: 628.586  Hydrophilic surface: 101.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01195466
COMGENEX-ZINC06724880