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MMsINC code: MMs00282829

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CC(=O)NCCN(CC)CC

InChI:

InChI=1/C22H26N4O2/c1-3-25(4-2)15-14-23-20(27)16-26-22(28)19-13-9-8-12-18(19)21(24-26)17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.902 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -4.57824	SlogP: 2.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0682971	Sterimol/B1: 3.60127	Sterimol/B2: 3.79519	Sterimol/B3: 4.88279
Sterimol/B4: 8.39769	Sterimol/L: 17.3213

Surface and Volume Properties
Accessible surface: 694.222	Positive charged surface: 454.224	Negative charged surface: 239.998	Volume: 380
Hydrophobic surface: 557.553	Hydrophilic surface: 136.669

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

MMs00282830
ASINEX-ZINC02990400