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MMsINC code: MMs03106807

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nc(NCCc2c3cc(OC)ccc3[nH]c2)ccn1

InChI:

InChI=1/C22H22N4O2/c1-27-17-5-3-4-15(12-17)22-24-11-9-21(26-22)23-10-8-16-14-25-20-7-6-18(28-2)13-19(16)20/h3-7,9,11-14,25H,8,10H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5975 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.30115	SlogP: 4.29667	Reactive groups: 0

Topological Properties
Globularity: 0.0471996	Sterimol/B1: 4.57637	Sterimol/B2: 4.76262	Sterimol/B3: 5.00691
Sterimol/B4: 6.33287	Sterimol/L: 20.8388

Surface and Volume Properties
Accessible surface: 686.595	Positive charged surface: 488.904	Negative charged surface: 186.89	Volume: 365
Hydrophobic surface: 562.773	Hydrophilic surface: 123.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.