MMsINC Database Search


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MMsINC code: MMs00266866

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)CNc1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C19H21N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3989 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.86399	SlogP: 4.71	Reactive groups: 0

Topological Properties
Globularity: 0.0716362	Sterimol/B1: 2.49047	Sterimol/B2: 3.2686	Sterimol/B3: 4.1124
Sterimol/B4: 10.1625	Sterimol/L: 16.9951

Surface and Volume Properties
Accessible surface: 614.274	Positive charged surface: 414.695	Negative charged surface: 199.579	Volume: 321.625
Hydrophobic surface: 495.903	Hydrophilic surface: 118.371

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.