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IBS-ZINC01816773

 MMsINC code: MMs01776884
Type: Neutral
Formula: C22H26N4O
SMILES:   O(CCC)c1ccc(cc1)-c1nc(N2CCN(CC2)C)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-3-16-27-18-10-8-17(9-11-18)21-23-20-7-5-4-6-19(20)22(24-21)26-14-12-25(2)13-15-26/h4-11H,3,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -5.68484  SlogP: 3.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339304  Sterimol/B1: 3.57784  Sterimol/B2: 3.57925  Sterimol/B3: 4.6064
  Sterimol/B4: 8.96188  Sterimol/L: 17.7319 
 
 Surface and Volume Properties
  Accessible surface: 673.167  Positive charged surface: 494.875  Negative charged surface: 169.286  Volume: 371.375
  Hydrophobic surface: 607.496  Hydrophilic surface: 65.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01776885
IBS-ZINC01816773