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MMsINC code: MMs02530919

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

O(C)c1ccc(cc1)C1CC[NH+](CC1O)Cc1cccnc1

InChI:

InChI=1/C18H22N2O2/c1-22-16-6-4-15(5-7-16)17-8-10-20(13-18(17)21)12-14-3-2-9-19-11-14/h2-7,9,11,17-18,21H,8,10,12-13H2,1H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1438 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -1.87618	SlogP: 1.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0763367	Sterimol/B1: 2.74152	Sterimol/B2: 3.4748	Sterimol/B3: 3.70119
Sterimol/B4: 5.96832	Sterimol/L: 17.6301

Surface and Volume Properties
Accessible surface: 566.994	Positive charged surface: 427.42	Negative charged surface: 139.574	Volume: 309.5
Hydrophobic surface: 483.154	Hydrophilic surface: 83.84

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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Parent related molecule:

MMs02530918
NIH-ZINC04093296