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PUBCHEM-ZINC02972561

 MMsINC code: MMs02970107
Type: Ionized
Formula: C21H28FN4O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)C(C)C)c2cccnc2)cc1
InChI:   InChI=1/C21H27FN4O/c1-16(2)21(27)24-15-20(17-4-3-9-23-14-17)26-12-10-25(11-13-26)19-7-5-18(22)6-8-19/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -2.72284  SlogP: 1.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766074  Sterimol/B1: 2.47176  Sterimol/B2: 2.7566  Sterimol/B3: 4.96189
  Sterimol/B4: 8.9381  Sterimol/L: 18.2122 
 
 Surface and Volume Properties
  Accessible surface: 643.447  Positive charged surface: 459.877  Negative charged surface: 183.57  Volume: 376.75
  Hydrophobic surface: 534.334  Hydrophilic surface: 109.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02970106
PUBCHEM-ZINC02972561