MMsINC Database Search


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MMsINC code: MMs02738952

Type: Neutral
Formula: C₂₁H₂₄NO₂+

SMILES:

o1c2c([n+](CC)c1\C=C(\OCC)/CC)cc(cc2)-c1ccccc1

InChI:

InChI=1/C21H24NO2/c1-4-18(23-6-3)15-21-22(5-2)19-14-17(12-13-20(19)24-21)16-10-8-7-9-11-16/h7-15H,4-6H2,1-3H3/q+1/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2077 kcal/mol

Physical Properties
Molecular Weight: 322.428 g/mol	logS: -5.57205	SlogP: 5.461	Reactive groups: 0

Topological Properties
Globularity: 0.0391366	Sterimol/B1: 2.09482	Sterimol/B2: 4.69621	Sterimol/B3: 4.81082
Sterimol/B4: 6.36391	Sterimol/L: 18.0715

Surface and Volume Properties
Accessible surface: 609.312	Positive charged surface: 383.871	Negative charged surface: 214.941	Volume: 342.75
Hydrophobic surface: 513.586	Hydrophilic surface: 95.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.