MMsINC Database Search


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

MMsINC code: MMs02380686

Type: Tautomer
Formula: C₁₈H₁₉N

SMILES:

N12C(Cc3c(CC1)cccc3)c1c(CC2)cccc1

InChI:

InChI=1/C18H19N/c1-2-7-16-13-18-17-8-4-3-6-15(17)10-12-19(18)11-9-14(16)5-1/h1-8,18H,9-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.654 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -3.45344	SlogP: 3.48001	Reactive groups: 0

Topological Properties
Globularity: 0.0619515	Sterimol/B1: 2.72058	Sterimol/B2: 3.77887	Sterimol/B3: 4.1169
Sterimol/B4: 5.60538	Sterimol/L: 13.8363

Surface and Volume Properties
Accessible surface: 467.047	Positive charged surface: 300.396	Negative charged surface: 166.651	Volume: 263.625
Hydrophobic surface: 466.371	Hydrophilic surface: 0.67600000000004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02380685
NCID-ZINC03592980