MMsINC Database Search


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MMsINC code: MMs00680026

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1ncn(c1)-c1ccccc1NCc1ccccc1

InChI:

InChI=1/C22H18N4O2/c27-26(28)19-10-6-9-18(13-19)21-15-25(16-24-21)22-12-5-4-11-20(22)23-14-17-7-2-1-3-8-17/h1-13,15-16,23H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.258 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.45674	SlogP: 5.326	Reactive groups: 0

Topological Properties
Globularity: 0.0736171	Sterimol/B1: 2.5638	Sterimol/B2: 3.5738	Sterimol/B3: 3.8465
Sterimol/B4: 11.4557	Sterimol/L: 14.9978

Surface and Volume Properties
Accessible surface: 643.054	Positive charged surface: 325.747	Negative charged surface: 317.308	Volume: 353.75
Hydrophobic surface: 532.997	Hydrophilic surface: 110.057

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.