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CHEMDIV-ZINC06916629

 MMsINC code: MMs01061532
Type: Ionized
Formula: C23H27FN3O+
SMILES:   Fc1ccc(cc1)C([NH2+]C1CCCCCCC1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C23H26FN3O/c24-19-15-13-17(14-16-19)21(25-20-11-7-2-1-3-8-12-20)23-27-26-22(28-23)18-9-5-4-6-10-18/h4-6,9-10,13-16,20-21,25H,1-3,7-8,11-12H2/p+1/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.487 g/mol  logS: -7.4643  SlogP: 4.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18487  Sterimol/B1: 2.29154  Sterimol/B2: 3.91455  Sterimol/B3: 4.42155
  Sterimol/B4: 11.502  Sterimol/L: 14.9714 
 
 Surface and Volume Properties
  Accessible surface: 673.286  Positive charged surface: 417.03  Negative charged surface: 256.256  Volume: 381.5
  Hydrophobic surface: 616.173  Hydrophilic surface: 57.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01061531
CHEMDIV-ZINC06916629