MMsINC Database Search


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MMsINC code: MMs02304162

Type: Neutral
Formula: C₂₀H₂₄NO₃+

SMILES:

O1CC[N+](CC1(O)c1ccccc1)(CC(=O)c1ccccc1)CC

InChI:

InChI=1/C20H24NO3/c1-2-21(15-19(22)17-9-5-3-6-10-17)13-14-24-20(23,16-21)18-11-7-4-8-12-18/h3-12,23H,2,13-16H2,1H3/q+1/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.18 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.69731	SlogP: 2.893	Reactive groups: 0

Topological Properties
Globularity: 0.192111	Sterimol/B1: 2.13307	Sterimol/B2: 2.5706	Sterimol/B3: 5.23687
Sterimol/B4: 9.13868	Sterimol/L: 14.3738

Surface and Volume Properties
Accessible surface: 557.875	Positive charged surface: 362.828	Negative charged surface: 195.046	Volume: 326.875
Hydrophobic surface: 489.09	Hydrophilic surface: 68.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.