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PUBCHEM-ZINC06584519

 MMsINC code: MMs03809380
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1ccc(cc1)CC(N)C(=O)NC(CCCN)C(=O)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C24H27FN4O2/c25-19-10-7-16(8-11-19)14-21(27)23(30)29-22(6-3-13-26)24(31)28-20-12-9-17-4-1-2-5-18(17)15-20/h1-2,4-5,7-12,15,21-22H,3,6,13-14,26-27H2,(H,28,31)(H,29,30)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -5.54803  SlogP: 2.71107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032793  Sterimol/B1: 3.20238  Sterimol/B2: 3.49476  Sterimol/B3: 3.56141
  Sterimol/B4: 10.2257  Sterimol/L: 20.3839 
 
 Surface and Volume Properties
  Accessible surface: 736.293  Positive charged surface: 446.521  Negative charged surface: 279.184  Volume: 406.375
  Hydrophobic surface: 570.723  Hydrophilic surface: 165.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03809381
PUBCHEM-ZINC06584519