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MMsINC code: MMs03345477

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1nc(nc2c1cccc2)CCN(C)C

InChI:

InChI=1/C22H28N4O2/c1-26(2)14-12-21-24-18-8-6-5-7-17(18)22(25-21)23-13-11-16-9-10-19(27-3)20(15-16)28-4/h5-10,15H,11-14H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6931 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.93701	SlogP: 3.40564	Reactive groups: 0

Topological Properties
Globularity: 0.106723	Sterimol/B1: 3.28053	Sterimol/B2: 4.33227	Sterimol/B3: 5.10132
Sterimol/B4: 11.0324	Sterimol/L: 16.7377

Surface and Volume Properties
Accessible surface: 725.133	Positive charged surface: 571.983	Negative charged surface: 148.146	Volume: 386.875
Hydrophobic surface: 660.072	Hydrophilic surface: 65.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03345478
PUBCHEM-ZINC05680028