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CHEMDIV-ZINC06720676

MMsINC code: MMs00999995

Type: Ionized
Formula: C23H23FN3O3-
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)cc1
InChI:   InChI=1/C23H24FN3O3/c1-2-27-20-6-4-3-5-18(20)19(22(27)23(29)30)15-21(28)26-13-11-25(12-14-26)17-9-7-16(24)8-10-17/h3-10H,2,11-15H2,1H3,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.453 g/mol  logS: -4.54595  SlogP: 2.32147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675784  Sterimol/B1: 2.3816  Sterimol/B2: 3.72453  Sterimol/B3: 3.92419
  Sterimol/B4: 8.34656  Sterimol/L: 18.9503 
 
 Surface and Volume Properties
  Accessible surface: 653.044  Positive charged surface: 404.138  Negative charged surface: 244.708  Volume: 387.5
  Hydrophobic surface: 546.053  Hydrophilic surface: 106.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00999994
CHEMDIV-ZINC06720676