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IBS-ZINC06664673

 MMsINC code: MMs01963820
Type: Neutral
Formula: C22H27N3O
SMILES:   O(CCCn1c2c(nc1CN1CCCCC1)cccc2)c1ccccc1
InChI:   InChI=1/C22H27N3O/c1-3-10-19(11-4-1)26-17-9-16-25-21-13-6-5-12-20(21)23-22(25)18-24-14-7-2-8-15-24/h1,3-6,10-13H,2,7-9,14-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.2025  SlogP: 5.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118073  Sterimol/B1: 3.81001  Sterimol/B2: 3.99202  Sterimol/B3: 6.51134
  Sterimol/B4: 6.8841  Sterimol/L: 16.6754 
 
 Surface and Volume Properties
  Accessible surface: 650.753  Positive charged surface: 439.813  Negative charged surface: 210.94  Volume: 365
  Hydrophobic surface: 621.218  Hydrophilic surface: 29.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01963821
IBS-ZINC06664673