MMsINC Database Search


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MMsINC code: MMs03153938

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1n(C)c(nc1)NCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H20N4O2/c1-26-22(20-8-5-9-21(14-20)27(28)29)16-25-23(26)24-15-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-14,16H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.204 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -7.661	SlogP: 5.9	Reactive groups: 0

Topological Properties
Globularity: 0.0362619	Sterimol/B1: 3.49983	Sterimol/B2: 4.15873	Sterimol/B3: 4.33504
Sterimol/B4: 5.69312	Sterimol/L: 21.2923

Surface and Volume Properties
Accessible surface: 663.698	Positive charged surface: 355.609	Negative charged surface: 297.781	Volume: 370
Hydrophobic surface: 544.593	Hydrophilic surface: 119.105

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