MMsINC Database Search


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MMsINC code: MMs02435883

Type: Ionized
Formula: C₁₆H₁₈NO+

SMILES:

OCC[NH+]1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c18-12-11-17-15(13-7-3-1-4-8-13)16(17)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9601 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -2.94614	SlogP: 1.5508	Reactive groups: 1

Topological Properties
Globularity: 0.0824821	Sterimol/B1: 2.78299	Sterimol/B2: 3.48962	Sterimol/B3: 3.72994
Sterimol/B4: 6.79734	Sterimol/L: 14.2412

Surface and Volume Properties
Accessible surface: 487.111	Positive charged surface: 315.503	Negative charged surface: 171.608	Volume: 260.125
Hydrophobic surface: 428.819	Hydrophilic surface: 58.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02435882
NCID-ZINC05064514