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NCID-ZINC05461644

 MMsINC code: MMs02463990
Type: Neutral
Formula: C25H31FN4
SMILES:   Fc1ccc(N2C(N3CCCCC3)C(N=C2c2ccccc2)N2CCCCC2)cc1
InChI:   InChI=1/C25H31FN4/c26-21-12-14-22(15-13-21)30-23(20-10-4-1-5-11-20)27-24(28-16-6-2-7-17-28)25(30)29-18-8-3-9-19-29/h1,4-5,10-15,24-25H,2-3,6-9,16-19H2/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.549 g/mol  logS: -4.85301  SlogP: 4.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261966  Sterimol/B1: 2.27034  Sterimol/B2: 4.10257  Sterimol/B3: 6.3052
  Sterimol/B4: 10.9111  Sterimol/L: 14.6855 
 
 Surface and Volume Properties
  Accessible surface: 667.421  Positive charged surface: 466.884  Negative charged surface: 200.536  Volume: 410.75
  Hydrophobic surface: 659.245  Hydrophilic surface: 8.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs02463991
NCID-ZINC05461644