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MMsINC code: MMs00265985

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C1CC(Cc2nc(ncc12)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H24N4O/c1-15-11-18-17(19(25)12-15)13-21-20(22-18)24-9-7-23(8-10-24)14-16-5-3-2-4-6-16/h2-6,13,15H,7-12,14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.487 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.87213	SlogP: 2.83017	Reactive groups: 0

Topological Properties
Globularity: 0.0541786	Sterimol/B1: 2.57036	Sterimol/B2: 3.21484	Sterimol/B3: 4.31531
Sterimol/B4: 6.95583	Sterimol/L: 17.1052

Surface and Volume Properties
Accessible surface: 605.205	Positive charged surface: 449.104	Negative charged surface: 156.101	Volume: 336.25
Hydrophobic surface: 504.847	Hydrophilic surface: 100.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00265986
ASINEX-ZINC02231135