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PUBCHEM-ZINC04752111

 MMsINC code: MMs03166056
Type: Neutral
Formula: C24H29FN4O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCN1CCCCC1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H29FN4O/c1-18-7-6-13-29-22(17-27-24(18)29)21(19-8-5-9-20(25)15-19)16-23(30)26-10-14-28-11-3-2-4-12-28/h5-9,13,15,17,21H,2-4,10-12,14,16H2,1H3,(H,26,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.521 g/mol  logS: -3.46459  SlogP: 4.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609579  Sterimol/B1: 2.46459  Sterimol/B2: 3.65015  Sterimol/B3: 5.56474
  Sterimol/B4: 8.56547  Sterimol/L: 20.6487 
 
 Surface and Volume Properties
  Accessible surface: 718.63  Positive charged surface: 497.931  Negative charged surface: 220.699  Volume: 405.375
  Hydrophobic surface: 667.726  Hydrophilic surface: 50.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03166057
PUBCHEM-ZINC04752111