MMsINC Database Search


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MMsINC code: MMs01932313

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O3/c23-17(15-12-20-16-5-2-1-4-14(15)16)13-21-7-9-22(10-8-21)19(24)18-6-3-11-25-18/h1-6,11-12,20H,7-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.643 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.61247	SlogP: 2.4016	Reactive groups: 0

Topological Properties
Globularity: 0.0257303	Sterimol/B1: 2.483	Sterimol/B2: 3.08579	Sterimol/B3: 3.45794
Sterimol/B4: 5.87847	Sterimol/L: 19.5895

Surface and Volume Properties
Accessible surface: 589.297	Positive charged surface: 361.296	Negative charged surface: 221.907	Volume: 318.875
Hydrophobic surface: 486.242	Hydrophilic surface: 103.055

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.