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PUBCHEM-ZINC06579864

 MMsINC code: MMs03806767
Type: Neutral
Formula: C21H27FN4O4
SMILES:   FC1CC(OC1CO)N1C=C(CN2CCN(CC2)Cc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C21H27FN4O4/c22-17-10-19(30-18(17)14-27)26-13-16(20(28)23-21(26)29)12-25-8-6-24(7-9-25)11-15-4-2-1-3-5-15/h1-5,13,17-19,27H,6-12,14H2,(H,23,28,29)/t17-,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=81.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.469 g/mol  logS: -2.5243  SlogP: 1.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736841  Sterimol/B1: 2.96239  Sterimol/B2: 3.77837  Sterimol/B3: 4.67786
  Sterimol/B4: 7.41672  Sterimol/L: 19.0382 
 
 Surface and Volume Properties
  Accessible surface: 688.819  Positive charged surface: 479.749  Negative charged surface: 209.07  Volume: 385.125
  Hydrophobic surface: 488.155  Hydrophilic surface: 200.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03806768
PUBCHEM-ZINC06579864