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MMsINC code: MMs00334210

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)CNCc1cccnc1

InChI:

InChI=1/C22H24N2O2/c1-2-25-22-13-19(14-24-16-20-9-6-12-23-15-20)10-11-21(22)26-17-18-7-4-3-5-8-18/h3-13,15,24H,2,14,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6157 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.83101	SlogP: 5.1483	Reactive groups: 0

Topological Properties
Globularity: 0.0868372	Sterimol/B1: 2.39413	Sterimol/B2: 3.7233	Sterimol/B3: 4.98854
Sterimol/B4: 9.12246	Sterimol/L: 19.382

Surface and Volume Properties
Accessible surface: 691.617	Positive charged surface: 475.162	Negative charged surface: 216.455	Volume: 360.75
Hydrophobic surface: 613.461	Hydrophilic surface: 78.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00334211
ASINEX-ZINC04413443