MMsINC Database Search


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

MMsINC code: MMs02220669

Type: Tautomer
Formula: C₁₆H₁₅N

SMILES:

N1CC=Cc2c(cccc2)C1c1ccccc1

InChI:

InChI=1/C16H15N/c1-2-8-14(9-3-1)16-15-11-5-4-7-13(15)10-6-12-17-16/h1-11,16-17H,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6633 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -3.5215	SlogP: 3.4879	Reactive groups: 0

Topological Properties
Globularity: 0.140424	Sterimol/B1: 3.51994	Sterimol/B2: 4.10484	Sterimol/B3: 5.1409
Sterimol/B4: 5.32386	Sterimol/L: 12.1483

Surface and Volume Properties
Accessible surface: 438.917	Positive charged surface: 266.429	Negative charged surface: 172.488	Volume: 233.75
Hydrophobic surface: 396.442	Hydrophilic surface: 42.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02220668
NCID-ZINC01557517