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ENAMINE-ZINC06590677

 MMsINC code: MMs01681899
Type: Neutral
Formula: C23H22FN4O3+
SMILES:   Fc1cc(C(=O)c2cc(n(c2)CC[NH+](C)C)C=2NC(=O)c3c(N=2)cccc3)c(O)
cc1
InChI:   InChI=1/C23H21FN4O3/c1-27(2)9-10-28-13-14(21(30)17-12-15(24)7-8-20(17)29)11-19(28)22-25-18-6-4-3-5-16(18)23(31)26-22/h3-8,11-13,29H,9-10H2,1-2H3,(H,25,26,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.452 g/mol  logS: -4.32884  SlogP: 1.7964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105581  Sterimol/B1: 2.53157  Sterimol/B2: 2.90753  Sterimol/B3: 4.92568
  Sterimol/B4: 11.906  Sterimol/L: 15.4484 
 
 Surface and Volume Properties
  Accessible surface: 690.723  Positive charged surface: 427.889  Negative charged surface: 262.834  Volume: 393.5
  Hydrophobic surface: 495.803  Hydrophilic surface: 194.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01681900
ENAMINE-ZINC06590677