MMsINC Database Search


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MMsINC code: MMs03410587

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

n1c2c(ccc1-c1ccc(N(CC)CC)cc1)cccc2C

InChI:

InChI=1/C20H22N2/c1-4-22(5-2)18-12-9-16(10-13-18)19-14-11-17-8-6-7-15(3)20(17)21-19/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4141 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -5.1109	SlogP: 5.05642	Reactive groups: 0

Topological Properties
Globularity: 0.0289504	Sterimol/B1: 2.12536	Sterimol/B2: 3.15369	Sterimol/B3: 4.40463
Sterimol/B4: 6.41055	Sterimol/L: 16.4534

Surface and Volume Properties
Accessible surface: 558.022	Positive charged surface: 340.731	Negative charged surface: 206.934	Volume: 310.875
Hydrophobic surface: 482.593	Hydrophilic surface: 75.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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.