MMsINC Database Search


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MMsINC code: MMs02275002

Type: Neutral
Formula: C₁₉H₂₀NO₂+

SMILES:

O(C)c1cc(ccc1)Cc1[n+](ccc2c1cc(OC)cc2)C

InChI:

InChI=1/C19H20NO2/c1-20-10-9-15-7-8-17(22-3)13-18(15)19(20)12-14-5-4-6-16(11-14)21-2/h4-11,13H,12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.896 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -3.93085	SlogP: 3.63147	Reactive groups: 0

Topological Properties
Globularity: 0.100497	Sterimol/B1: 2.64078	Sterimol/B2: 3.07445	Sterimol/B3: 4.21969
Sterimol/B4: 7.95821	Sterimol/L: 15.3892

Surface and Volume Properties
Accessible surface: 536.79	Positive charged surface: 399.848	Negative charged surface: 126.781	Volume: 301.625
Hydrophobic surface: 475.384	Hydrophilic surface: 61.406

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.