MMsINC Database Search


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MMsINC code: MMs00123693

Type: Neutral
Formula: C₁₆H₁₅N₂O₂+

SMILES:

O1c2cc(ccc2OC1)-c1[n+](c2c(n1C)cccc2)C

InChI:

InChI=1/C16H15N2O2/c1-17-12-5-3-4-6-13(12)18(2)16(17)11-7-8-14-15(9-11)20-10-19-14/h3-9H,10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3736 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -4.20897	SlogP: 3.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0367656	Sterimol/B1: 2.14491	Sterimol/B2: 2.50068	Sterimol/B3: 3.26556
Sterimol/B4: 6.83081	Sterimol/L: 15.214

Surface and Volume Properties
Accessible surface: 476.326	Positive charged surface: 340.709	Negative charged surface: 135.617	Volume: 258.125
Hydrophobic surface: 361.026	Hydrophilic surface: 115.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.