MMsINC Database Search


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MMsINC code: MMs00696432

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18N4O2/c1-15(16-7-3-2-4-8-16)23-22-19-9-5-6-10-20(19)24-21(25-22)17-11-13-18(14-12-17)26(27)28/h2-15H,1H3,(H,23,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4424 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -7.81314	SlogP: 5.4736	Reactive groups: 0

Topological Properties
Globularity: 0.0459979	Sterimol/B1: 2.10088	Sterimol/B2: 4.50639	Sterimol/B3: 5.16023
Sterimol/B4: 9.04605	Sterimol/L: 17.5276

Surface and Volume Properties
Accessible surface: 630.892	Positive charged surface: 300.623	Negative charged surface: 320.222	Volume: 350.625
Hydrophobic surface: 498.351	Hydrophilic surface: 132.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.