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MMsINC code: MMs00270553

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C(=O)NCCN(C)C

InChI:

InChI=1/C20H24N4O2/c1-4-24-17-8-6-5-7-15(17)16-13-14(9-10-18(16)24)22-20(26)19(25)21-11-12-23(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1567 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.01523	SlogP: 2.6971	Reactive groups: 0

Topological Properties
Globularity: 0.0209629	Sterimol/B1: 2.5597	Sterimol/B2: 3.5609	Sterimol/B3: 4.10771
Sterimol/B4: 7.67372	Sterimol/L: 20.0449

Surface and Volume Properties
Accessible surface: 652.388	Positive charged surface: 450.898	Negative charged surface: 189.831	Volume: 353.625
Hydrophobic surface: 526.704	Hydrophilic surface: 125.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00270554
ASINEX-ZINC02380058