MMsINC Database Search


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MMsINC code: MMs00266944

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

[nH]1c(c(nc1-c1ccc(cc1)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N2/c1-16-12-14-19(15-13-16)22-23-20(17-8-4-2-5-9-17)21(24-22)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7406 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -7.93904	SlogP: 5.71912	Reactive groups: 0

Topological Properties
Globularity: 0.0348341	Sterimol/B1: 3.11711	Sterimol/B2: 3.25867	Sterimol/B3: 5.89372
Sterimol/B4: 6.03906	Sterimol/L: 15.6529

Surface and Volume Properties
Accessible surface: 582.84	Positive charged surface: 338.107	Negative charged surface: 244.733	Volume: 322.75
Hydrophobic surface: 564.234	Hydrophilic surface: 18.606

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00266945
ASINEX-ZINC02270937