MMsINC Database Search


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

MMsINC code: MMs00321248

Type: Tautomer
Formula: C₁₇H₂₁N

SMILES:

N(Cc1ccc(cc1)C(C)C)Cc1ccccc1

InChI:

InChI=1/C17H21N/c1-14(2)17-10-8-16(9-11-17)13-18-12-15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9589 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -4.39764	SlogP: 4.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0876102	Sterimol/B1: 3.34319	Sterimol/B2: 4.01698	Sterimol/B3: 4.10749
Sterimol/B4: 4.20765	Sterimol/L: 16.261

Surface and Volume Properties
Accessible surface: 533.427	Positive charged surface: 345.71	Negative charged surface: 187.718	Volume: 271.5
Hydrophobic surface: 467.076	Hydrophilic surface: 66.351

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:

MMs00321247
ASINEX-ZINC04240712