MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00833362

Type: Tautomer
Formula: C₁₅H₁₈N₂

SMILES:

[nH]1cc(c2c1cccc2)CN(CC=C)CC=C

InChI:

InChI=1/C15H18N2/c1-3-9-17(10-4-2)12-13-11-16-15-8-6-5-7-14(13)15/h3-8,11,16H,1-2,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1706 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -2.53869	SlogP: 3.6083	Reactive groups: 0

Topological Properties
Globularity: 0.245938	Sterimol/B1: 2.097	Sterimol/B2: 2.43973	Sterimol/B3: 5.84048
Sterimol/B4: 8.54418	Sterimol/L: 11.2901

Surface and Volume Properties
Accessible surface: 479.456	Positive charged surface: 284.85	Negative charged surface: 191.053	Volume: 251.75
Hydrophobic surface: 329.197	Hydrophilic surface: 150.259

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

search links for this molecule:

Parent related molecule:

MMs00833361
CHEMDIV-ZINC00110337