MMsINC Database Search


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

MMsINC code: MMs02371407

Type: Tautomer
Formula: C₁₅H₁₇N

SMILES:

NC(CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12,16H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1115 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -3.08094	SlogP: 3.41467	Reactive groups: 0

Topological Properties
Globularity: 0.125373	Sterimol/B1: 2.65475	Sterimol/B2: 3.48549	Sterimol/B3: 4.28856
Sterimol/B4: 4.58895	Sterimol/L: 14.199

Surface and Volume Properties
Accessible surface: 468.206	Positive charged surface: 279.555	Negative charged surface: 188.651	Volume: 234.125
Hydrophobic surface: 421.403	Hydrophilic surface: 46.803

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:

MMs02371406
NCID-ZINC01848523