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MMsINC code: MMs02523814

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1cc(N2CCN(CC2)CC=2NC(=O)c3c(N=2)cccc3)ccc1

InChI:

InChI=1/C20H22N4O2/c1-26-16-6-4-5-15(13-16)24-11-9-23(10-12-24)14-19-21-18-8-3-2-7-17(18)20(25)22-19/h2-8,13H,9-12,14H2,1H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.927 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.01031	SlogP: 2.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0492526	Sterimol/B1: 2.5565	Sterimol/B2: 3.36642	Sterimol/B3: 4.67695
Sterimol/B4: 7.35481	Sterimol/L: 17.5849

Surface and Volume Properties
Accessible surface: 611.224	Positive charged surface: 429.863	Negative charged surface: 181.36	Volume: 338.125
Hydrophobic surface: 508.066	Hydrophilic surface: 103.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02523815
NIH-ZINC02463744