MMsINC Database Search


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MMsINC code: MMs03661090

Type: Neutral
Formula: C₂₂H₂₀N₂

SMILES:

n1cc(ccc1-c1ccc(cc1)-c1ncc(cc1)CC=C)CC=C

InChI:

InChI=1/C22H20N2/c1-3-5-17-7-13-21(23-15-17)19-9-11-20(12-10-19)22-14-8-18(6-4-2)16-24-22/h3-4,7-16H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6128 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -5.97528	SlogP: 5.26754	Reactive groups: 0

Topological Properties
Globularity: 0.0183665	Sterimol/B1: 2.45915	Sterimol/B2: 2.55716	Sterimol/B3: 4.3777
Sterimol/B4: 4.71428	Sterimol/L: 21.2599

Surface and Volume Properties
Accessible surface: 616.664	Positive charged surface: 379.284	Negative charged surface: 228.028	Volume: 334.875
Hydrophobic surface: 491.062	Hydrophilic surface: 125.602

Pharmacophoric Properties
Hydrogen bond donors: 0	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.