MMsINC Database Search


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MMsINC code: MMs03387180

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)-c1[n+](c2c([nH]1)cccc2)CCOCC

InChI:

InChI=1/C18H20N2O2/c1-3-22-13-12-20-17-7-5-4-6-16(17)19-18(20)14-8-10-15(21-2)11-9-14/h4-11H,3,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8287 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -4.88009	SlogP: 3.4339	Reactive groups: 0

Topological Properties
Globularity: 0.0915512	Sterimol/B1: 2.26143	Sterimol/B2: 3.43356	Sterimol/B3: 3.46274
Sterimol/B4: 10.4458	Sterimol/L: 15.8713

Surface and Volume Properties
Accessible surface: 573.639	Positive charged surface: 414.727	Negative charged surface: 158.912	Volume: 303.125
Hydrophobic surface: 487.063	Hydrophilic surface: 86.576

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.