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MMsINC code: MMs01193583

Type: Tautomer
Formula: C₂₃H₂₂N₄O₃

SMILES:

o1cccc1C(=O)N(Cc1cccnc1)Cc1nccn1Cc1cc(OC)ccc1

InChI:

InChI=1/C23H22N4O3/c1-29-20-7-2-5-18(13-20)15-26-11-10-25-22(26)17-27(16-19-6-3-9-24-14-19)23(28)21-8-4-12-30-21/h2-14H,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.12 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -3.60258	SlogP: 4.5698	Reactive groups: 0

Topological Properties
Globularity: 0.198563	Sterimol/B1: 2.66241	Sterimol/B2: 6.2048	Sterimol/B3: 6.46779
Sterimol/B4: 6.89023	Sterimol/L: 15.5781

Surface and Volume Properties
Accessible surface: 645.03	Positive charged surface: 442.532	Negative charged surface: 202.498	Volume: 387.625
Hydrophobic surface: 567.899	Hydrophilic surface: 77.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01193582
COMGENEX-ZINC06722914