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MMsINC code: MMs00468962

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N1CCNCC1c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H18N2/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)16-12-17-10-11-18-16/h1-9,16-18H,10-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6407 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.46754	SlogP: 2.683	Reactive groups: 0

Topological Properties
Globularity: 0.0351808	Sterimol/B1: 3.21355	Sterimol/B2: 3.22541	Sterimol/B3: 3.58561
Sterimol/B4: 4.2484	Sterimol/L: 16.2156

Surface and Volume Properties
Accessible surface: 483.552	Positive charged surface: 304.912	Negative charged surface: 167.568	Volume: 252.625
Hydrophobic surface: 437.598	Hydrophilic surface: 45.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00468963
AURORAFEINCHEMIE-ZINC04222973