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COMGENEX-ZINC06705186

 MMsINC code: MMs01189171
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCN(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H28FN3O/c1-4-27-16-21(19-7-5-6-8-22(19)27)20(17-9-11-18(24)12-10-17)15-23(28)25-13-14-26(2)3/h5-12,16,20H,4,13-15H2,1-3H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -3.82085  SlogP: 4.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143406  Sterimol/B1: 2.35637  Sterimol/B2: 2.38758  Sterimol/B3: 8.2198
  Sterimol/B4: 9.36304  Sterimol/L: 17.8573 
 
 Surface and Volume Properties
  Accessible surface: 692.061  Positive charged surface: 489.912  Negative charged surface: 198.103  Volume: 387.25
  Hydrophobic surface: 627.023  Hydrophilic surface: 65.038
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01189172
COMGENEX-ZINC06705186