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MMsINC code: MMs00256924

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O1CCN(CC1)CCCNc1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H26N4O/c1-17-6-4-7-18(16-17)21-24-20-9-3-2-8-19(20)22(25-21)23-10-5-11-26-12-14-27-15-13-26/h2-4,6-9,16H,5,10-15H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1394 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -5.79286	SlogP: 3.73942	Reactive groups: 0

Topological Properties
Globularity: 0.0195966	Sterimol/B1: 3.11642	Sterimol/B2: 3.14556	Sterimol/B3: 3.53633
Sterimol/B4: 9.89369	Sterimol/L: 18.4687

Surface and Volume Properties
Accessible surface: 679.889	Positive charged surface: 477.515	Negative charged surface: 191.753	Volume: 369.875
Hydrophobic surface: 620.178	Hydrophilic surface: 59.711

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

MMs00256925
ASINEX-ZINC01775572