MMsINC Database Search


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MMsINC code: MMs02304976

Type: Neutral
Formula: C₂₄H₂₆NO₂+

SMILES:

O1CC[N+](CC1)(CC(=O)c1cc2c(cc1)cccc2)CCc1ccccc1

InChI:

InChI=1/C24H26NO2/c26-24(23-11-10-21-8-4-5-9-22(21)18-23)19-25(14-16-27-17-15-25)13-12-20-6-2-1-3-7-20/h1-11,18H,12-17,19H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.527 kcal/mol

Physical Properties
Molecular Weight: 360.477 g/mol	logS: -5.45603	SlogP: 4.11217	Reactive groups: 0

Topological Properties
Globularity: 0.123341	Sterimol/B1: 2.49441	Sterimol/B2: 3.77216	Sterimol/B3: 4.07067
Sterimol/B4: 10.7524	Sterimol/L: 16.0451

Surface and Volume Properties
Accessible surface: 622.867	Positive charged surface: 388.3	Negative charged surface: 224.108	Volume: 369.125
Hydrophobic surface: 586.303	Hydrophilic surface: 36.564

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.