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MMsINC code: MMs00333707

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)CC(=O)N1N=CCC1c1ccccc1

InChI:

InChI=1/C22H26N4O2/c1-28-21-10-6-5-9-20(21)25-15-13-24(14-16-25)17-22(27)26-19(11-12-23-26)18-7-3-2-4-8-18/h2-10,12,19H,11,13-17H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.832 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.51388	SlogP: 2.8721	Reactive groups: 0

Topological Properties
Globularity: 0.103855	Sterimol/B1: 2.52111	Sterimol/B2: 5.29846	Sterimol/B3: 5.49167
Sterimol/B4: 7.47821	Sterimol/L: 16.9549

Surface and Volume Properties
Accessible surface: 669.433	Positive charged surface: 504.563	Negative charged surface: 164.87	Volume: 378.375
Hydrophobic surface: 596.194	Hydrophilic surface: 73.239

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

MMs00333708
ASINEX-ZINC04412169