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IBS-ZINC05322293

 MMsINC code: MMs01938584
Type: Neutral
Formula: C21H22N4O2
SMILES:   O1CCN(CC1)CCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3
InChI:   InChI=1/C21H22N4O2/c1-26-15-6-7-19-16(14-15)20-21(23-18-5-3-2-4-17(18)22-20)25(19)9-8-24-10-12-27-13-11-24/h2-7,14H,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.63284  SlogP: 3.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548613  Sterimol/B1: 2.34556  Sterimol/B2: 3.16496  Sterimol/B3: 3.48375
  Sterimol/B4: 13.4121  Sterimol/L: 15.3008 
 
 Surface and Volume Properties
  Accessible surface: 638.224  Positive charged surface: 468.807  Negative charged surface: 162.907  Volume: 350.75
  Hydrophobic surface: 572.278  Hydrophilic surface: 65.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01938585
IBS-ZINC05322293