MMsINC Database Search


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MMsINC code: MMs00724524

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(CCCNc1ccccc1C)c1ccccc1C

InChI:

InChI=1/C17H22N2/c1-14-8-3-5-10-16(14)18-12-7-13-19-17-11-6-4-9-15(17)2/h3-6,8-11,18-19H,7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4032 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -3.29485	SlogP: 4.21754	Reactive groups: 0

Topological Properties
Globularity: 0.00999137	Sterimol/B1: 1.969	Sterimol/B2: 2.37925	Sterimol/B3: 2.51252
Sterimol/B4: 6.81939	Sterimol/L: 17.3859

Surface and Volume Properties
Accessible surface: 550.036	Positive charged surface: 355.216	Negative charged surface: 194.82	Volume: 282.75
Hydrophobic surface: 530.822	Hydrophilic surface: 19.214

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.