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MMsINC code: MMs01603249

Type: Tautomer
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1cc(NC(=O)CN2CCC(CC2)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C22H28N2O3/c1-26-20-9-8-19(15-21(20)27-2)23-22(25)16-24-12-10-18(11-13-24)14-17-6-4-3-5-7-17/h3-9,15,18H,10-14,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.967 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.35715	SlogP: 3.59697	Reactive groups: 0

Topological Properties
Globularity: 0.088118	Sterimol/B1: 2.42984	Sterimol/B2: 2.57306	Sterimol/B3: 6.29578
Sterimol/B4: 7.79692	Sterimol/L: 18.3655

Surface and Volume Properties
Accessible surface: 675.369	Positive charged surface: 514.336	Negative charged surface: 161.033	Volume: 375.625
Hydrophobic surface: 618.55	Hydrophilic surface: 56.819

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01603248
ENAMINE-ZINC05261930