MMsINC Database Search


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MMsINC code: MMs02226981

Type: Neutral
Formula: C₁₈H₁₈NO₂+

SMILES:

O(C)c1cc2cc([n+](cc2cc1OC)C)-c1ccccc1

InChI:

InChI=1/C18H18NO2/c1-19-12-15-11-18(21-3)17(20-2)10-14(15)9-16(19)13-7-5-4-6-8-13/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.738 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -4.37018	SlogP: 3.7077	Reactive groups: 0

Topological Properties
Globularity: 0.0244937	Sterimol/B1: 2.36135	Sterimol/B2: 2.54917	Sterimol/B3: 2.95273
Sterimol/B4: 7.86455	Sterimol/L: 15.7432

Surface and Volume Properties
Accessible surface: 523.583	Positive charged surface: 383.739	Negative charged surface: 127.861	Volume: 281.5
Hydrophobic surface: 466.779	Hydrophilic surface: 56.804

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.