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AURORAFEINCHEMIE-ZINC04081721

 MMsINC code: MMs00467017
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C1N(C2CCN(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)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.81208  SlogP: 2.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622052  Sterimol/B1: 2.62392  Sterimol/B2: 3.39222  Sterimol/B3: 4.20049
  Sterimol/B4: 6.63671  Sterimol/L: 17.4565 
 
 Surface and Volume Properties
  Accessible surface: 600.273  Positive charged surface: 413.612  Negative charged surface: 186.662  Volume: 334.375
  Hydrophobic surface: 462.7  Hydrophilic surface: 137.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00467018
AURORAFEINCHEMIE-ZINC04081721