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MMsINC code: MMs01664476

Type: Tautomer
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)CN(Cc1ccc(cc1)CC)C)CC

InChI:

InChI=1/C21H28N2O3/c1-6-16-8-10-17(11-9-16)12-23(5)13-18(24)20-14(3)19(15(4)22-20)21(25)26-7-2/h8-11,22H,6-7,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.521 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -4.12366	SlogP: 3.95171	Reactive groups: 0

Topological Properties
Globularity: 0.0451948	Sterimol/B1: 2.88107	Sterimol/B2: 3.68931	Sterimol/B3: 4.69741
Sterimol/B4: 5.50979	Sterimol/L: 22.0617

Surface and Volume Properties
Accessible surface: 692.856	Positive charged surface: 469.944	Negative charged surface: 222.912	Volume: 370.5
Hydrophobic surface: 559.31	Hydrophilic surface: 133.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01664475
ENAMINE-ZINC06507582