MMsINC Database Search


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MMsINC code: MMs00226662

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

n12c(-c3n(cc(-c4ccc(cc4)C)c3CC)CC1)ccc2C

InChI:

InChI=1/C20H22N2/c1-4-17-18(16-8-5-14(2)6-9-16)13-21-11-12-22-15(3)7-10-19(22)20(17)21/h5-10,13H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5063 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -4.46154	SlogP: 5.34921	Reactive groups: 0

Topological Properties
Globularity: 0.0515773	Sterimol/B1: 2.05839	Sterimol/B2: 2.54217	Sterimol/B3: 4.66887
Sterimol/B4: 7.22027	Sterimol/L: 16.9498

Surface and Volume Properties
Accessible surface: 552.105	Positive charged surface: 366.473	Negative charged surface: 185.632	Volume: 311
Hydrophobic surface: 509.68	Hydrophilic surface: 42.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.