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IFLAB-ZINC04315289

 MMsINC code: MMs02039383
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(N1CCc2c1cccc2)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H24N4O/c27-21(26-13-11-16-6-1-4-10-20(16)26)15-25-12-5-7-17(14-25)22-23-18-8-2-3-9-19(18)24-22/h1-4,6,8-10,17H,5,7,11-15H2,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -4.07057  SlogP: 3.33157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497915  Sterimol/B1: 2.47559  Sterimol/B2: 3.05935  Sterimol/B3: 4.7965
  Sterimol/B4: 8.81196  Sterimol/L: 17.9838 
 
 Surface and Volume Properties
  Accessible surface: 640.487  Positive charged surface: 426.766  Negative charged surface: 213.72  Volume: 356.375
  Hydrophobic surface: 572.749  Hydrophilic surface: 67.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02039384
IFLAB-ZINC04315289