MMsINC Database Search


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MMsINC code: MMs00968400

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(CCC2)c(Nc2ccc(cc2)C(C)C)c2c1cccc2

InChI:

InChI=1/C21H22N2/c1-14(2)15-10-12-16(13-11-15)22-21-17-6-3-4-8-19(17)23-20-9-5-7-18(20)21/h3-4,6,8,10-14H,5,7,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6806 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.67169	SlogP: 5.59044	Reactive groups: 0

Topological Properties
Globularity: 0.13989	Sterimol/B1: 2.83864	Sterimol/B2: 5.10923	Sterimol/B3: 5.37079
Sterimol/B4: 6.84724	Sterimol/L: 14.0678

Surface and Volume Properties
Accessible surface: 566.484	Positive charged surface: 378.919	Negative charged surface: 185.253	Volume: 321.25
Hydrophobic surface: 494.948	Hydrophilic surface: 71.536

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.