MMsINC Database Search


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MMsINC code: MMs01082075

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N4O2/c1-3-24(4-2)15-10-9-14(19(25)11-15)12-22-23-20(26)17-13-21-18-8-6-5-7-16(17)18/h5-13,21,25H,3-4H2,1-2H3,(H,23,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.316 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.04793	SlogP: 3.4836	Reactive groups: 0

Topological Properties
Globularity: 0.0157507	Sterimol/B1: 2.12746	Sterimol/B2: 3.17977	Sterimol/B3: 4.43557
Sterimol/B4: 6.19454	Sterimol/L: 20.0882

Surface and Volume Properties
Accessible surface: 646.858	Positive charged surface: 405.961	Negative charged surface: 234.346	Volume: 347.375
Hydrophobic surface: 436.704	Hydrophilic surface: 210.154

Pharmacophoric Properties
Hydrogen bond donors: 3	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.