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CHEMDIV-ZINC00976544

 MMsINC code: MMs00860773
Type: Neutral
Formula: C19H22FN5O3
SMILES:   Fc1cc(ccc1)Cn1c2c(nc1NCC1OCCC1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C19H22FN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-3-6-13(20)9-12)18(22-16)21-10-14-7-4-8-28-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -3.84443  SlogP: 2.5696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885183  Sterimol/B1: 2.32146  Sterimol/B2: 2.5577  Sterimol/B3: 5.04463
  Sterimol/B4: 10.7972  Sterimol/L: 16.2225 
 
 Surface and Volume Properties
  Accessible surface: 637.565  Positive charged surface: 467.348  Negative charged surface: 170.216  Volume: 355.375
  Hydrophobic surface: 530.853  Hydrophilic surface: 106.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.