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COMGENEX-ZINC06773414

 MMsINC code: MMs01205322
Type: Neutral
Formula: C23H30FN3O2
SMILES:   Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCCN1CCOCC1
InChI:   InChI=1/C23H30FN3O2/c1-17-20-4-2-3-5-21(20)27(16-18-6-8-19(24)9-7-18)22(17)23(28)25-10-11-26-12-14-29-15-13-26/h6-9H,2-5,10-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.51 g/mol  logS: -3.52269  SlogP: 3.19106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916401  Sterimol/B1: 2.16013  Sterimol/B2: 2.50876  Sterimol/B3: 5.64419
  Sterimol/B4: 9.77388  Sterimol/L: 17.1249 
 
 Surface and Volume Properties
  Accessible surface: 690.264  Positive charged surface: 509.567  Negative charged surface: 180.697  Volume: 397.625
  Hydrophobic surface: 631.972  Hydrophilic surface: 58.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01205323
COMGENEX-ZINC06773414