MMsINC Database Search


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MMsINC code: MMs00104665

Type: Tautomer
Formula: C₁₅H₁₈N₂

SMILES:

n1ccccc1CCN(Cc1ccccc1)C

InChI:

InChI=1/C15H18N2/c1-17(13-14-7-3-2-4-8-14)12-10-15-9-5-6-11-16-15/h2-9,11H,10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8514 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -1.98048	SlogP: 3.02247	Reactive groups: 0

Topological Properties
Globularity: 0.0456382	Sterimol/B1: 1.98349	Sterimol/B2: 3.03756	Sterimol/B3: 3.54986
Sterimol/B4: 5.58954	Sterimol/L: 16.2462

Surface and Volume Properties
Accessible surface: 488.653	Positive charged surface: 339.746	Negative charged surface: 148.907	Volume: 246.5
Hydrophobic surface: 474.877	Hydrophilic surface: 13.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00104664
ASINEX-ZINC00271478