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MMsINC code: MMs01427811

Type: Tautomer
Formula: C₂₂H₂₇N₃O₃

SMILES:

O1CCOc2c1cc(NC(C(=O)N1CCN(CC1)Cc1ccccc1)C)cc2

InChI:

InChI=1/C22H27N3O3/c1-17(23-19-7-8-20-21(15-19)28-14-13-27-20)22(26)25-11-9-24(10-12-25)16-18-5-3-2-4-6-18/h2-8,15,17,23H,9-14,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.801 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -3.63936	SlogP: 2.869	Reactive groups: 0

Topological Properties
Globularity: 0.0618676	Sterimol/B1: 1.969	Sterimol/B2: 3.70589	Sterimol/B3: 6.18758
Sterimol/B4: 7.01519	Sterimol/L: 19.8134

Surface and Volume Properties
Accessible surface: 673.63	Positive charged surface: 485.6	Negative charged surface: 188.03	Volume: 376.625
Hydrophobic surface: 585.216	Hydrophilic surface: 88.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01427810
ENAMINE-ZINC03414045