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MMsINC code: MMs01376701

Type: Tautomer
Formula: C₁₉H₂₅N₃O₃

SMILES:

o1cccc1C(N1CCCCC1)CNC(=O)c1cccnc1OCC

InChI:

InChI=1/C19H25N3O3/c1-2-24-19-15(8-6-10-20-19)18(23)21-14-16(17-9-7-13-25-17)22-11-4-3-5-12-22/h6-10,13,16H,2-5,11-12,14H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0926 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.13323	SlogP: 3.1258	Reactive groups: 0

Topological Properties
Globularity: 0.115865	Sterimol/B1: 2.95591	Sterimol/B2: 3.37118	Sterimol/B3: 5.39406
Sterimol/B4: 7.63876	Sterimol/L: 15.316

Surface and Volume Properties
Accessible surface: 626.814	Positive charged surface: 456.438	Negative charged surface: 170.376	Volume: 340.5
Hydrophobic surface: 555.567	Hydrophilic surface: 71.247

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

search links for this molecule:

Parent related molecule:

MMs01376700
ENAMINE-ZINC03331043