MMsINC Database Search


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MMsINC code: MMs00843072

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccccc1CN1CC(CC1=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H21N3O3/c1-25-17-7-3-2-6-15(17)12-22-13-16(9-18(22)23)19(24)21-11-14-5-4-8-20-10-14/h2-8,10,16H,9,11-13H2,1H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0426 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -1.94497	SlogP: 2.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0819888	Sterimol/B1: 2.27191	Sterimol/B2: 3.64844	Sterimol/B3: 4.57401
Sterimol/B4: 7.18675	Sterimol/L: 17.5048

Surface and Volume Properties
Accessible surface: 614.782	Positive charged surface: 447.962	Negative charged surface: 166.82	Volume: 331
Hydrophobic surface: 517.456	Hydrophilic surface: 97.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.