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MMsINC code: MMs01645566

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃

SMILES:

o1cccc1C(N(C)C)CNC(=O)C1CC(=O)N(C1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O3/c1-22(2)17(18-9-6-10-26-18)12-21-20(25)16-11-19(24)23(14-16)13-15-7-4-3-5-8-15/h3-10,16-17H,11-14H2,1-2H3,(H,21,25)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2828 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -2.80219	SlogP: 2.4091	Reactive groups: 0

Topological Properties
Globularity: 0.088861	Sterimol/B1: 2.51291	Sterimol/B2: 3.24627	Sterimol/B3: 5.14271
Sterimol/B4: 6.64773	Sterimol/L: 17.6415

Surface and Volume Properties
Accessible surface: 644.956	Positive charged surface: 438.62	Negative charged surface: 206.336	Volume: 354.75
Hydrophobic surface: 560.623	Hydrophilic surface: 84.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01645565
ENAMINE-ZINC05935025