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MMsINC code: MMs01581124

Type: Tautomer
Formula: C₂₂H₂₆N₄O₃

SMILES:

O(CC)c1ccccc1N1CC(CC1=O)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H26N4O3/c1-2-29-19-8-4-3-7-18(19)26-16-17(15-21(26)27)22(28)25-13-11-24(12-14-25)20-9-5-6-10-23-20/h3-10,17H,2,11-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.516 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -2.6361	SlogP: 2.182	Reactive groups: 0

Topological Properties
Globularity: 0.0756854	Sterimol/B1: 2.37567	Sterimol/B2: 4.05374	Sterimol/B3: 4.61204
Sterimol/B4: 8.49138	Sterimol/L: 19.2304

Surface and Volume Properties
Accessible surface: 674.755	Positive charged surface: 477.026	Negative charged surface: 197.728	Volume: 384.375
Hydrophobic surface: 567.599	Hydrophilic surface: 107.156

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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Parent related molecule:

MMs01581123
ENAMINE-ZINC05062490