MMsINC Database Search


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MMsINC code: MMs00887441

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ncccn1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H18N4O/c1-14-8-9-16(12-15(14)2)20-13-18(17-6-3-4-7-19(17)25-20)21(27)26-22-23-10-5-11-24-22/h3-13H,1-2H3,(H,23,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6786 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.79103	SlogP: 4.56094	Reactive groups: 0

Topological Properties
Globularity: 0.00453952	Sterimol/B1: 2.26389	Sterimol/B2: 2.51055	Sterimol/B3: 3.44691
Sterimol/B4: 10.2382	Sterimol/L: 17.2204

Surface and Volume Properties
Accessible surface: 613.801	Positive charged surface: 372.893	Negative charged surface: 230.866	Volume: 341.5
Hydrophobic surface: 532.036	Hydrophilic surface: 81.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.