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PUBCHEM-ZINC03687784

 MMsINC code: MMs03042284
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1c2[nH]c(-c3c4c(nc(cc4)C)c(OCC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C24H26FN3O/c1-3-29-21-13-12-18(19-11-10-15(2)27-24(19)21)22-16(7-4-5-14-26)17-8-6-9-20(25)23(17)28-22/h6,8-13,28H,3-5,7,14,26H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -5.77439  SlogP: 5.51069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296065  Sterimol/B1: 2.47524  Sterimol/B2: 5.7366  Sterimol/B3: 7.71158
  Sterimol/B4: 8.24345  Sterimol/L: 16.6477 
 
 Surface and Volume Properties
  Accessible surface: 700.477  Positive charged surface: 475.74  Negative charged surface: 217.464  Volume: 388.625
  Hydrophobic surface: 570.35  Hydrophilic surface: 130.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042285
PUBCHEM-ZINC03687784