MMsINC Database Search


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MMsINC code: MMs01774061

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc(Nc2cccc(C)c2C)c2c(n1)cccc2

InChI:

InChI=1/C22H18N4O2/c1-14-6-5-9-19(15(14)2)23-22-18-7-3-4-8-20(18)24-21(25-22)16-10-12-17(13-11-16)26(27)28/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.572 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -8.17628	SlogP: 5.56544	Reactive groups: 0

Topological Properties
Globularity: 0.0248064	Sterimol/B1: 2.49911	Sterimol/B2: 3.52742	Sterimol/B3: 3.56167
Sterimol/B4: 10.6037	Sterimol/L: 15.9807

Surface and Volume Properties
Accessible surface: 607.902	Positive charged surface: 294.255	Negative charged surface: 303.425	Volume: 349.125
Hydrophobic surface: 492.915	Hydrophilic surface: 114.987

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

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Ions/Tautomers related molecules: no related molecules available.