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ENAMINE-ZINC05704770

MMsINC code: MMs01636838

Type: Tautomer
Formula: C₂₂H₃₀N₂O₃

SMILES:

o1cccc1C(N1CCCC1)CNC(=O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H30N2O3/c1-22(2,3)17-8-10-18(11-9-17)27-16-21(25)23-15-19(20-7-6-14-26-20)24-12-4-5-13-24/h6-11,14,19H,4-5,12-13,15-16H2,1-3H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.383 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -5.59715	SlogP: 4.0047	Reactive groups: 0

Topological Properties
Globularity: 0.036935	Sterimol/B1: 2.95689	Sterimol/B2: 3.03518	Sterimol/B3: 4.49246
Sterimol/B4: 7.32085	Sterimol/L: 20.2288

Surface and Volume Properties
Accessible surface: 686.012	Positive charged surface: 464.056	Negative charged surface: 221.956	Volume: 384.375
Hydrophobic surface: 578.023	Hydrophilic surface: 107.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01636837
ENAMINE-ZINC05704770