MMsINC Database Search


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

MMsINC code: MMs00402476

Type: Tautomer
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(n(Cc3ccccc3C)c1C1CC1)cccc2

InChI:

InChI=1/C18H18N2/c1-13-6-2-3-7-15(13)12-20-17-9-5-4-8-16(17)19-18(20)14-10-11-14/h2-9,14H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4513 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.2342	SlogP: 4.53682	Reactive groups: 0

Topological Properties
Globularity: 0.247676	Sterimol/B1: 2.21676	Sterimol/B2: 5.28874	Sterimol/B3: 6.16093
Sterimol/B4: 6.41644	Sterimol/L: 12.7225

Surface and Volume Properties
Accessible surface: 512.128	Positive charged surface: 306.74	Negative charged surface: 205.388	Volume: 278.25
Hydrophobic surface: 448.709	Hydrophilic surface: 63.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00402475
ASINEX-ZINC04908392