MMsINC Database Search


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MMsINC code: MMs01381571

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

Oc1ccccc1N1CCN(CC1)C(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H19N3O2/c24-19-8-4-3-7-18(19)22-11-13-23(14-12-22)20(25)17-10-9-15-5-1-2-6-16(15)21-17/h1-10,24H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.418 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -3.67512	SlogP: 2.9028	Reactive groups: 0

Topological Properties
Globularity: 0.0798446	Sterimol/B1: 3.12228	Sterimol/B2: 4.13445	Sterimol/B3: 4.27788
Sterimol/B4: 7.18383	Sterimol/L: 16.5773

Surface and Volume Properties
Accessible surface: 582.614	Positive charged surface: 366.596	Negative charged surface: 210.207	Volume: 321.5
Hydrophobic surface: 477.191	Hydrophilic surface: 105.423

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.