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NCID-ZINC01579868

 MMsINC code: MMs02237595
Type: Tautomer
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.193 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: 0.317633  Sterimol/B1: 2.48305  Sterimol/B2: 3.33216  Sterimol/B3: 6.87646
  Sterimol/B4: 11.1546  Sterimol/L: 14.3176 
 
 Surface and Volume Properties
  Accessible surface: 655.359  Positive charged surface: 457.212  Negative charged surface: 198.147  Volume: 408.625
  Hydrophobic surface: 645.614  Hydrophilic surface: 9.745
 
 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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Parent related molecule:


MMs02237594
NCID-ZINC01579868