MMsINC Database Search


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MMsINC code: MMs02693607

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

o1nc(nc1CCC)-c1ccc(nc1OCC)-c1cc(OC)ccc1

InChI:

InChI=1/C19H21N3O3/c1-4-7-17-21-18(22-25-17)15-10-11-16(20-19(15)24-5-2)13-8-6-9-14(12-13)23-3/h6,8-12H,4-5,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3368 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -5.93746	SlogP: 4.15837	Reactive groups: 0

Topological Properties
Globularity: 0.0165468	Sterimol/B1: 2.48304	Sterimol/B2: 3.33156	Sterimol/B3: 3.96589
Sterimol/B4: 7.89605	Sterimol/L: 19.8204

Surface and Volume Properties
Accessible surface: 636.122	Positive charged surface: 436.484	Negative charged surface: 194.508	Volume: 334.125
Hydrophobic surface: 520.463	Hydrophilic surface: 115.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.