MMsINC Database Search


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MMsINC code: MMs00883648

Type: Tautomer
Formula: C₂₀H₁₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1)-c1c(N2CCCC)cccc1

InChI:

InChI=1/C20H19N3O2/c1-2-3-10-22-16-6-4-5-7-17(16)23-12-15(21-20(22)23)14-8-9-18-19(11-14)25-13-24-18/h4-9,11-12H,2-3,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5269 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.80896	SlogP: 4.5196	Reactive groups: 0

Topological Properties
Globularity: 0.0311716	Sterimol/B1: 2.08243	Sterimol/B2: 2.43351	Sterimol/B3: 4.12923
Sterimol/B4: 10.4865	Sterimol/L: 16.0144

Surface and Volume Properties
Accessible surface: 603.153	Positive charged surface: 388.956	Negative charged surface: 214.197	Volume: 325.75
Hydrophobic surface: 483.156	Hydrophilic surface: 119.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Parent related molecule:

MMs00883647
CHEMDIV-ZINC02604842