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PUBCHEM-ZINC06187582

 MMsINC code: MMs03588761
Type: Neutral
Formula: C23H27FN4O2
SMILES:   Fc1ccc(cc1)C(=O)N(C(C)c1nc(O)c2c(n1)cccc2)CCCCCCN
InChI:   InChI=1/C23H27FN4O2/c1-16(21-26-20-9-5-4-8-19(20)22(29)27-21)28(15-7-3-2-6-14-25)23(30)17-10-12-18(24)13-11-17/h4-5,8-13,16H,2-3,6-7,14-15,25H2,1H3,(H,26,27,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.493 g/mol  logS: -4.84422  SlogP: 4.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155483  Sterimol/B1: 2.36636  Sterimol/B2: 2.54074  Sterimol/B3: 7.51823
  Sterimol/B4: 8.65284  Sterimol/L: 17.2196 
 
 Surface and Volume Properties
  Accessible surface: 655.223  Positive charged surface: 439.092  Negative charged surface: 213.488  Volume: 392.75
  Hydrophobic surface: 492.283  Hydrophilic surface: 162.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03588762
PUBCHEM-ZINC06187582