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IFLAB-ZINC00139800

 MMsINC code: MMs01975034
Type: Neutral
Formula: C19H26N2O
SMILES:   Oc1c2c(nc(C)c1CN(CC)C1CCCCC1)cccc2
InChI:   InChI=1/C19H26N2O/c1-3-21(15-9-5-4-6-10-15)13-17-14(2)20-18-12-8-7-11-16(18)19(17)22/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.59466  SlogP: 4.66982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112337  Sterimol/B1: 2.13229  Sterimol/B2: 2.46445  Sterimol/B3: 5.84101
  Sterimol/B4: 7.14786  Sterimol/L: 15.9798 
 
 Surface and Volume Properties
  Accessible surface: 550.873  Positive charged surface: 380.914  Negative charged surface: 164.288  Volume: 313.75
  Hydrophobic surface: 474.788  Hydrophilic surface: 76.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01975035
IFLAB-ZINC00139800