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CHEMDIV-ZINC07000404

 MMsINC code: MMs01069281
Type: Ionized
Formula: C21H29F2N5O2+2
SMILES:   Fc1cc(F)ccc1-n1ncc(C(=O)NCC[NH+]2CCOCC2)c1C1CC[NH2+]CC1
InChI:   InChI=1/C21H27F2N5O2/c22-16-1-2-19(18(23)13-16)28-20(15-3-5-24-6-4-15)17(14-26-28)21(29)25-7-8-27-9-11-30-12-10-27/h1-2,13-15,24H,3-12H2,(H,25,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.492 g/mol  logS: -2.7973  SlogP: -0.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737766  Sterimol/B1: 2.38955  Sterimol/B2: 4.09003  Sterimol/B3: 5.5111
  Sterimol/B4: 6.09939  Sterimol/L: 19.6049 
 
 Surface and Volume Properties
  Accessible surface: 687.835  Positive charged surface: 531.266  Negative charged surface: 156.569  Volume: 396.375
  Hydrophobic surface: 578.74  Hydrophilic surface: 109.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs01069280
CHEMDIV-ZINC07000404