MMsINC Database Search


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MMsINC code: MMs02326553

Type: Ionized
Formula: C₁₆H₁₇N₂O₂+

SMILES:

OC1(N(CC[NH3+])C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H16N2O2/c17-10-11-18-15(19)13-8-4-5-9-14(13)16(18,20)12-6-2-1-3-7-12/h1-9,20H,10-11,17H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5881 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -2.83571	SlogP: 0.8892	Reactive groups: 0

Topological Properties
Globularity: 0.227558	Sterimol/B1: 2.52586	Sterimol/B2: 3.46388	Sterimol/B3: 4.26575
Sterimol/B4: 9.22855	Sterimol/L: 12.5714

Surface and Volume Properties
Accessible surface: 496.323	Positive charged surface: 326.885	Negative charged surface: 169.439	Volume: 268.25
Hydrophobic surface: 359.108	Hydrophilic surface: 137.215

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

MMs02326552
NCID-ZINC01695621