MMsINC Database Search


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MMsINC code: MMs02353794

Type: Tautomer
Formula: C₁₆H₁₇N

SMILES:

N(Cc1ccccc1)C1Cc2c(C1)cccc2

InChI:

InChI=1/C16H17N/c1-2-6-13(7-3-1)12-17-16-10-14-8-4-5-9-15(14)11-16/h1-9,16-17H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6202 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.13862	SlogP: 3.20994	Reactive groups: 0

Topological Properties
Globularity: 0.042983	Sterimol/B1: 2.13687	Sterimol/B2: 3.8509	Sterimol/B3: 3.90499
Sterimol/B4: 4.02523	Sterimol/L: 15.8184

Surface and Volume Properties
Accessible surface: 478.128	Positive charged surface: 294.501	Negative charged surface: 183.627	Volume: 243.5
Hydrophobic surface: 461.762	Hydrophilic surface: 16.366

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:

MMs02353793
NCID-ZINC01730926