MMsINC Database Search


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MMsINC code: MMs02798362

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

OC1(CCN(CC1)C(=O)Nc1cc(ccc1)C(=O)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0404 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.49407	SlogP: 3.1112	Reactive groups: 0

Topological Properties
Globularity: 0.0644239	Sterimol/B1: 2.79668	Sterimol/B2: 3.76102	Sterimol/B3: 4.32837
Sterimol/B4: 6.09233	Sterimol/L: 18.2022

Surface and Volume Properties
Accessible surface: 584.242	Positive charged surface: 386.105	Negative charged surface: 198.137	Volume: 324.125
Hydrophobic surface: 467.277	Hydrophilic surface: 116.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.