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CHEMDIV-ZINC07000452

 MMsINC code: MMs01069318
Type: Ionized
Formula: C23H24FN4O2+
SMILES:   Fc1cc(-n2ncc(C(=O)Nc3ccc(cc3)C(=O)C)c2C2CC[NH2+]CC2)ccc1
InChI:   InChI=1/C23H23FN4O2/c1-15(29)16-5-7-19(8-6-16)27-23(30)21-14-26-28(20-4-2-3-18(24)13-20)22(21)17-9-11-25-12-10-17/h2-8,13-14,17,25H,9-12H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -4.47347  SlogP: 2.9071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045205  Sterimol/B1: 3.34881  Sterimol/B2: 3.76719  Sterimol/B3: 5.02739
  Sterimol/B4: 5.20746  Sterimol/L: 20.2351 
 
 Surface and Volume Properties
  Accessible surface: 673.653  Positive charged surface: 426.488  Negative charged surface: 247.165  Volume: 388.375
  Hydrophobic surface: 565.297  Hydrophilic surface: 108.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01069317
CHEMDIV-ZINC07000452