MMsINC Database Search


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MMsINC code: MMs02223521

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O(C)c1cc2c3c([n+](cc2cc1OC)C)cccc3

InChI:

InChI=1/C16H16NO2/c1-17-10-11-8-15(18-2)16(19-3)9-13(11)12-6-4-5-7-14(12)17/h4-10H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.063 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.82168	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.015094	Sterimol/B1: 2.37202	Sterimol/B2: 2.38341	Sterimol/B3: 2.51319
Sterimol/B4: 7.88396	Sterimol/L: 13.3898

Surface and Volume Properties
Accessible surface: 478.454	Positive charged surface: 358.026	Negative charged surface: 103.933	Volume: 253.5
Hydrophobic surface: 417.069	Hydrophilic surface: 61.385

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