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MMsINC code: MMs02842776

Type: Neutral
Formula: C₁₆H₂₂N₂

SMILES:

n1(cc(c2c1cccc2)CCC1CCNCC1)C

InChI:

InChI=1/C16H22N2/c1-18-12-14(15-4-2-3-5-16(15)18)7-6-13-8-10-17-11-9-13/h2-5,12-13,17H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6399 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -2.51469	SlogP: 3.46967	Reactive groups: 0

Topological Properties
Globularity: 0.0694787	Sterimol/B1: 2.33504	Sterimol/B2: 3.21118	Sterimol/B3: 3.39609
Sterimol/B4: 7.5491	Sterimol/L: 14.0209

Surface and Volume Properties
Accessible surface: 498.891	Positive charged surface: 381.058	Negative charged surface: 113.083	Volume: 265.75
Hydrophobic surface: 456.352	Hydrophilic surface: 42.539

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02842777
PUBCHEM-ZINC02000471