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AURORAFEINCHEMIE-ZINC04081721

 MMsINC code: MMs00467018
Type: Ionized
Formula: C19H28N3O2+
SMILES:   O=C1N(C2CC[NH+](CC2)Cc2ccccc2)C(=O)NC1CC(C)C
InChI:   InChI=1/C19H27N3O2/c1-14(2)12-17-18(23)22(19(24)20-17)16-8-10-21(11-9-16)13-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -3.78769  SlogP: 1.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645385  Sterimol/B1: 2.51751  Sterimol/B2: 3.09839  Sterimol/B3: 4.64945
  Sterimol/B4: 6.57095  Sterimol/L: 17.9329 
 
 Surface and Volume Properties
  Accessible surface: 620.513  Positive charged surface: 433.927  Negative charged surface: 186.586  Volume: 342.5
  Hydrophobic surface: 471.923  Hydrophilic surface: 148.59
 
 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:


MMs00467017
AURORAFEINCHEMIE-ZINC04081721