MMsINC Database Search


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MMsINC code: MMs00838305

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O(C)c1c(cccc1OC)C[NH+](CCc1ncccc1)C

InChI:

InChI=1/C17H22N2O2/c1-19(12-10-15-8-4-5-11-18-15)13-14-7-6-9-16(20-2)17(14)21-3/h4-9,11H,10,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5598 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -2.05685	SlogP: 1.62257	Reactive groups: 0

Topological Properties
Globularity: 0.0622138	Sterimol/B1: 2.21568	Sterimol/B2: 3.27787	Sterimol/B3: 5.09365
Sterimol/B4: 6.00306	Sterimol/L: 16.7774

Surface and Volume Properties
Accessible surface: 564.57	Positive charged surface: 454.019	Negative charged surface: 110.551	Volume: 306.25
Hydrophobic surface: 530.375	Hydrophilic surface: 34.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00838304
CHEMDIV-ZINC00200555