MMsINC Database Search


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MMsINC code: MMs01206786

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)C(=O)NC(C)C

InChI:

InChI=1/C19H23N3O3/c1-13(2)20-19(23)22-9-8-21-7-3-4-15(21)18(22)14-5-6-16-17(12-14)25-11-10-24-16/h3-7,12-13,18H,8-11H2,1-2H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.114 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.57715	SlogP: 3.1442	Reactive groups: 0

Topological Properties
Globularity: 0.129454	Sterimol/B1: 2.67544	Sterimol/B2: 2.96573	Sterimol/B3: 5.03203
Sterimol/B4: 10.3045	Sterimol/L: 13.6895

Surface and Volume Properties
Accessible surface: 584.773	Positive charged surface: 436.195	Negative charged surface: 148.579	Volume: 327.25
Hydrophobic surface: 485.077	Hydrophilic surface: 99.696

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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Ions/Tautomers related molecules: no related molecules available.