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IBS-ZINC05350046

 MMsINC code: MMs01943492
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccccc1CN(C(=O)c1[nH]c2cc(OC)ccc2c1)CCN1CCOCC1
InChI:   InChI=1/C23H26FN3O3/c1-29-19-7-6-17-14-22(25-21(17)15-19)23(28)27(9-8-26-10-12-30-13-11-26)16-18-4-2-3-5-20(18)24/h2-7,14-15,25H,8-13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.17047  SlogP: 3.5566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112768  Sterimol/B1: 3.17816  Sterimol/B2: 4.15739  Sterimol/B3: 4.89117
  Sterimol/B4: 8.97274  Sterimol/L: 16.9016 
 
 Surface and Volume Properties
  Accessible surface: 663.281  Positive charged surface: 452.402  Negative charged surface: 205.087  Volume: 392
  Hydrophobic surface: 604.584  Hydrophilic surface: 58.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01943493
IBS-ZINC05350046