MMsINC Database Search


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MMsINC code: MMs02849077

Type: Ionized
Formula: C₁₆H₁₇N₂O+

SMILES:

O(c1cc2c([nH]cc2CC[NH3+])cc1)c1ccccc1

InChI:

InChI=1/C16H16N2O/c17-9-8-12-11-18-16-7-6-14(10-15(12)16)19-13-4-2-1-3-5-13/h1-7,10-11,18H,8-9,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6823 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -3.15949	SlogP: 2.74457	Reactive groups: 0

Topological Properties
Globularity: 0.101707	Sterimol/B1: 3.11793	Sterimol/B2: 3.39719	Sterimol/B3: 4.71553
Sterimol/B4: 7.06509	Sterimol/L: 13.3075

Surface and Volume Properties
Accessible surface: 513.513	Positive charged surface: 350.024	Negative charged surface: 159.597	Volume: 262.125
Hydrophobic surface: 384.503	Hydrophilic surface: 129.01

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

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Parent related molecule:

MMs02849076
PUBCHEM-ZINC02010930