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PUBCHEM-ZINC04720266

 MMsINC code: MMs03162984
Type: Neutral
Formula: C23H27FN4O
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCN(CC1)CC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H27FN4O/c1-3-26-9-11-27(12-10-26)23(29)15-20(18-5-4-6-19(24)14-18)21-16-25-22-13-17(2)7-8-28(21)22/h4-8,13-14,16,20H,3,9-12,15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.494 g/mol  logS: -3.39395  SlogP: 3.5959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089635  Sterimol/B1: 2.33817  Sterimol/B2: 4.12179  Sterimol/B3: 4.98038
  Sterimol/B4: 8.44735  Sterimol/L: 19.1006 
 
 Surface and Volume Properties
  Accessible surface: 675.294  Positive charged surface: 460.723  Negative charged surface: 214.571  Volume: 389.25
  Hydrophobic surface: 613.723  Hydrophilic surface: 61.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03162985
PUBCHEM-ZINC04720266