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IFLAB-ZINC05144746

 MMsINC code: MMs02071033
Type: Neutral
Formula: C21H22FN5O3
SMILES:   Fc1ccc(cc1)C(=O)CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)CCCC)C
InChI:   InChI=1/C21H22FN5O3/c1-4-5-10-25-13(2)11-26-17-18(23-20(25)26)24(3)21(30)27(19(17)29)12-16(28)14-6-8-15(22)9-7-14/h6-9,11H,4-5,10,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=49.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.437 g/mol  logS: -5.15023  SlogP: 3.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398593  Sterimol/B1: 2.63637  Sterimol/B2: 4.57799  Sterimol/B3: 4.78138
  Sterimol/B4: 6.52555  Sterimol/L: 21.3921 
 
 Surface and Volume Properties
  Accessible surface: 683.957  Positive charged surface: 429.831  Negative charged surface: 254.126  Volume: 374.75
  Hydrophobic surface: 531.756  Hydrophilic surface: 152.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.