MMsINC Database Search


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MMsINC code: MMs02008238

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)\C=C/c1ccccc1

InChI:

InChI=1/C22H18N4O/c1-16-8-10-18(20-15-26-13-5-12-23-22(26)25-20)14-19(16)24-21(27)11-9-17-6-3-2-4-7-17/h2-15H,1H3,(H,24,27)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.934 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.09456	SlogP: 4.69702	Reactive groups: 0

Topological Properties
Globularity: 0.0333978	Sterimol/B1: 2.33672	Sterimol/B2: 3.04041	Sterimol/B3: 3.26015
Sterimol/B4: 11.0753	Sterimol/L: 15.4789

Surface and Volume Properties
Accessible surface: 601.125	Positive charged surface: 359.865	Negative charged surface: 241.26	Volume: 344.125
Hydrophobic surface: 504.239	Hydrophilic surface: 96.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.