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PUBCHEM-ZINC05843399

 MMsINC code: MMs03412077
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.582 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: 0.0492147  Sterimol/B1: 3.11652  Sterimol/B2: 4.60595  Sterimol/B3: 5.73435
  Sterimol/B4: 5.76235  Sterimol/L: 19.5528 
 
 Surface and Volume Properties
  Accessible surface: 668.916  Positive charged surface: 474.23  Negative charged surface: 194.686  Volume: 369.625
  Hydrophobic surface: 445.673  Hydrophilic surface: 223.243
 
 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.