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CHEMDIV-ZINC07000459

 MMsINC code: MMs01069322
Type: Ionized
Formula: C23H26FN4O+
SMILES:   Fc1ccc(-n2ncc(C(=O)Nc3ccccc3CC)c2C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C23H25FN4O/c1-2-16-5-3-4-6-21(16)27-23(29)20-15-26-28(19-9-7-18(24)8-10-19)22(20)17-11-13-25-14-12-17/h3-10,15,17,25H,2,11-14H2,1H3,(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -4.83689  SlogP: 3.26687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690528  Sterimol/B1: 2.53109  Sterimol/B2: 3.22113  Sterimol/B3: 3.89232
  Sterimol/B4: 9.0589  Sterimol/L: 17.8891 
 
 Surface and Volume Properties
  Accessible surface: 655.555  Positive charged surface: 432.08  Negative charged surface: 223.475  Volume: 388.75
  Hydrophobic surface: 575.097  Hydrophilic surface: 80.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01069321
CHEMDIV-ZINC07000459