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PUBCHEM-ZINC05843492

 MMsINC code: MMs03412126
Type: Neutral
Formula: C21H25F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CNCC)CC1CC1
InChI:   InChI=1/C21H25F2N3O3/c1-2-24-8-13-5-6-25(10-13)19-16(22)7-14-18(17(19)23)26(9-12-3-4-12)11-15(20(14)27)21(28)29/h7,11-13,24H,2-6,8-10H2,1H3,(H,28,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.445 g/mol  logS: -3.71121  SlogP: 2.7818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044284  Sterimol/B1: 3.008  Sterimol/B2: 4.27232  Sterimol/B3: 5.56214
  Sterimol/B4: 5.6458  Sterimol/L: 19.5284 
 
 Surface and Volume Properties
  Accessible surface: 670.066  Positive charged surface: 479.077  Negative charged surface: 190.989  Volume: 373.5
  Hydrophobic surface: 446.851  Hydrophilic surface: 223.215
 
 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.