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IFLAB-ZINC00149831

 MMsINC code: MMs01976058
Type: Neutral
Formula: C19H28N2O
SMILES:   Oc1c2c(nc(C)c1CN(CCC)CCC)c(ccc2)CC
InChI:   InChI=1/C19H28N2O/c1-5-11-21(12-6-2)13-17-14(4)20-18-15(7-3)9-8-10-16(18)19(17)22/h8-10H,5-7,11-13H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -3.52996  SlogP: 4.69959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102461  Sterimol/B1: 1.969  Sterimol/B2: 2.47442  Sterimol/B3: 5.2722
  Sterimol/B4: 8.49488  Sterimol/L: 14.6409 
 
 Surface and Volume Properties
  Accessible surface: 585.982  Positive charged surface: 413.155  Negative charged surface: 167.086  Volume: 326.625
  Hydrophobic surface: 480.974  Hydrophilic surface: 105.008
 
 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


MMs01976059
IFLAB-ZINC00149831