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MMsINC code: MMs01032580

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)NCCc2c3c([nH]c2)cccc3)-c2c1cccc2

InChI:

InChI=1/C22H20N4O2/c27-21(23-10-9-15-11-24-19-7-3-1-5-17(15)19)13-26-22-16(12-25-26)14-28-20-8-4-2-6-18(20)22/h1-8,11-12,24H,9-10,13-14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1739 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.57473	SlogP: 3.81547	Reactive groups: 0

Topological Properties
Globularity: 0.0633875	Sterimol/B1: 3.37508	Sterimol/B2: 3.73802	Sterimol/B3: 3.75974
Sterimol/B4: 7.47235	Sterimol/L: 17.301

Surface and Volume Properties
Accessible surface: 649.796	Positive charged surface: 417.161	Negative charged surface: 227.641	Volume: 356.375
Hydrophobic surface: 516.385	Hydrophilic surface: 133.411

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: no related molecules available.