MMsINC Database Search


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MMsINC code: MMs03231480

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N(Nc1ccccc1)(CCC=C)c1ccccc1

InChI:

InChI=1/C16H18N2/c1-2-3-14-18(16-12-8-5-9-13-16)17-15-10-6-4-7-11-15/h2,4-13,17H,1,3,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2505 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.2881	SlogP: 4.0962	Reactive groups: 0

Topological Properties
Globularity: 0.136904	Sterimol/B1: 2.097	Sterimol/B2: 3.23205	Sterimol/B3: 3.97327
Sterimol/B4: 9.09111	Sterimol/L: 13.5993

Surface and Volume Properties
Accessible surface: 498.709	Positive charged surface: 293.561	Negative charged surface: 205.147	Volume: 261.625
Hydrophobic surface: 428.684	Hydrophilic surface: 70.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.