MMsINC Database Search


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MMsINC code: MMs00059420

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1c2c(cccc2C)C(Nc2ccccc2C)CC1C

InChI:

InChI=1/C18H22N2/c1-12-7-4-5-10-16(12)20-17-11-14(3)19-18-13(2)8-6-9-15(17)18/h4-10,14,17,19-20H,11H2,1-3H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.121 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.74446	SlogP: 4.75624	Reactive groups: 0

Topological Properties
Globularity: 0.14221	Sterimol/B1: 2.2972	Sterimol/B2: 3.94569	Sterimol/B3: 6.12427
Sterimol/B4: 6.63579	Sterimol/L: 13.2699

Surface and Volume Properties
Accessible surface: 520.739	Positive charged surface: 336.93	Negative charged surface: 183.809	Volume: 284.125
Hydrophobic surface: 483.832	Hydrophilic surface: 36.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.