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IFLAB-ZINC00140081

 MMsINC code: MMs01975048
Type: Neutral
Formula: C19H22N2O
SMILES:   Oc1c2c(nc(C)c1CN(CC)CC)c1c(cc2)cccc1
InChI:   InChI=1/C19H22N2O/c1-4-21(5-2)12-17-13(3)20-18-15-9-7-6-8-14(15)10-11-16(18)19(17)22/h6-11H,4-5,12H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -4.32861  SlogP: 4.51022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877906  Sterimol/B1: 2.78237  Sterimol/B2: 3.30574  Sterimol/B3: 4.71042
  Sterimol/B4: 6.71359  Sterimol/L: 15.609 
 
 Surface and Volume Properties
  Accessible surface: 535.623  Positive charged surface: 347.431  Negative charged surface: 173.368  Volume: 304.75
  Hydrophobic surface: 450.964  Hydrophilic surface: 84.659
 
 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


MMs01975049
IFLAB-ZINC00140081