MMsINC Database Search


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MMsINC code: MMs00006486

Type: Ionized
Formula: C₁₇H₁₆NO+

SMILES:

Oc1ccc2c(cccc2)c1C([NH3+])c1ccccc1

InChI:

InChI=1/C17H15NO/c18-17(13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-15(16)19/h1-11,17,19H,18H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.709 kcal/mol

Physical Properties
Molecular Weight: 250.321 g/mol	logS: -4.30924	SlogP: 2.9722	Reactive groups: 0

Topological Properties
Globularity: 0.216978	Sterimol/B1: 2.89114	Sterimol/B2: 4.07042	Sterimol/B3: 5.39331
Sterimol/B4: 6.27043	Sterimol/L: 12.2776

Surface and Volume Properties
Accessible surface: 472.601	Positive charged surface: 284.122	Negative charged surface: 179.798	Volume: 258.25
Hydrophobic surface: 389.184	Hydrophilic surface: 83.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00006485
ACROSORGANICS-ZINC00189326