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CHEMDIV-ZINC06749919

 MMsINC code: MMs01012667
Type: Neutral
Formula: C21H25FN4O2
SMILES:   Fc1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C21H25FN4O2/c1-12-5-4-6-17(13(12)2)23-20(27)11-25-21(28)19-10-15-9-16(22)7-8-18(15)26(19)14(3)24-25/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,23,27)/t12-,13+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.455 g/mol  logS: -5.16773  SlogP: 3.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545189  Sterimol/B1: 2.20495  Sterimol/B2: 3.23944  Sterimol/B3: 4.64032
  Sterimol/B4: 7.1073  Sterimol/L: 19.4151 
 
 Surface and Volume Properties
  Accessible surface: 644.817  Positive charged surface: 397.115  Negative charged surface: 242.225  Volume: 364.25
  Hydrophobic surface: 512.753  Hydrophilic surface: 132.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.