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COMGENEX-ZINC06775031

 MMsINC code: MMs01207153
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O(C)c1cc(ccc1)C1[NH+](CCn2c1ccc2)CC(=O)NCC(C)C
InChI:   InChI=1/C20H27N3O2/c1-15(2)13-21-19(24)14-23-11-10-22-9-5-8-18(22)20(23)16-6-4-7-17(12-16)25-3/h4-9,12,15,20H,10-11,13-14H2,1-3H3,(H,21,24)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -2.59253  SlogP: 1.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108922  Sterimol/B1: 3.3903  Sterimol/B2: 4.67791  Sterimol/B3: 6.77434
  Sterimol/B4: 6.88931  Sterimol/L: 16.242 
 
 Surface and Volume Properties
  Accessible surface: 636.562  Positive charged surface: 477.208  Negative charged surface: 159.354  Volume: 362
  Hydrophobic surface: 523.052  Hydrophilic surface: 113.51
 
 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:


MMs01207152
COMGENEX-ZINC06775031