MMsINC Database Search


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MMsINC code: MMs02132437

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)C2CCN(CC2)C(=O)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4737 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.26873	SlogP: 2.79112	Reactive groups: 0

Topological Properties
Globularity: 0.0696398	Sterimol/B1: 2.07557	Sterimol/B2: 3.40373	Sterimol/B3: 4.19553
Sterimol/B4: 10.2683	Sterimol/L: 16.1931

Surface and Volume Properties
Accessible surface: 602.678	Positive charged surface: 367.908	Negative charged surface: 234.77	Volume: 332.25
Hydrophobic surface: 496.414	Hydrophilic surface: 106.264

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

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Ions/Tautomers related molecules: no related molecules available.