MMsINC Database Search


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MMsINC code: MMs02250241

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

O(C)c1cc2Cc3[n+](Cc2cc1OC)cccc3

InChI:

InChI=1/C15H16NO2/c1-17-14-8-11-7-13-5-3-4-6-16(13)10-12(11)9-15(14)18-2/h3-6,8-9H,7,10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1744 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.17537	SlogP: 2.21017	Reactive groups: 0

Topological Properties
Globularity: 0.0369378	Sterimol/B1: 1.969	Sterimol/B2: 2.33732	Sterimol/B3: 3.36735
Sterimol/B4: 7.57933	Sterimol/L: 13.1136

Surface and Volume Properties
Accessible surface: 471.699	Positive charged surface: 370.648	Negative charged surface: 101.052	Volume: 240.75
Hydrophobic surface: 428.252	Hydrophilic surface: 43.447

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.