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PUBCHEM-ZINC05843445

 MMsINC code: MMs03412101
Type: Neutral
Formula: C20H24FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(CC1)CNCC
InChI:   InChI=1/C20H24FN3O3/c1-2-22-9-12-5-6-23(10-12)18-8-17-14(7-16(18)21)19(25)15(20(26)27)11-24(17)13-3-4-13/h7-8,11-13,22H,2-6,9-10H2,1H3,(H,26,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.428 g/mol  logS: -3.3399  SlogP: 2.3951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525256  Sterimol/B1: 3.18694  Sterimol/B2: 4.02112  Sterimol/B3: 4.14752
  Sterimol/B4: 7.29436  Sterimol/L: 19.2309 
 
 Surface and Volume Properties
  Accessible surface: 640.772  Positive charged surface: 437.487  Negative charged surface: 203.285  Volume: 350.875
  Hydrophobic surface: 418.128  Hydrophilic surface: 222.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.