MMsINC Database Search


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MMsINC code: MMs01571567

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

o1c2c(nc1N\N=C\c1ccc(OCCC(C)C)cc1)cccc2

InChI:

InChI=1/C19H21N3O2/c1-14(2)11-12-23-16-9-7-15(8-10-16)13-20-22-19-21-17-5-3-4-6-18(17)24-19/h3-10,13-14H,11-12H2,1-2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.028 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -5.84846	SlogP: 4.6987	Reactive groups: 0

Topological Properties
Globularity: 0.0106093	Sterimol/B1: 2.34586	Sterimol/B2: 3.2363	Sterimol/B3: 3.83016
Sterimol/B4: 8.06216	Sterimol/L: 20.4284

Surface and Volume Properties
Accessible surface: 639.684	Positive charged surface: 411.999	Negative charged surface: 227.685	Volume: 326.125
Hydrophobic surface: 487.474	Hydrophilic surface: 152.21

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.