MMsINC Database Search


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MMsINC code: MMs00719153

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(c1cc(OCCC[NH+](C)C)ccc1)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-18(2)12-7-13-19-16-10-6-11-17(14-16)20-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0042 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.29324	SlogP: 2.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0483218	Sterimol/B1: 3.4194	Sterimol/B2: 4.26028	Sterimol/B3: 4.81531
Sterimol/B4: 6.19622	Sterimol/L: 16.5275

Surface and Volume Properties
Accessible surface: 575.539	Positive charged surface: 420.826	Negative charged surface: 154.713	Volume: 292.375
Hydrophobic surface: 514.588	Hydrophilic surface: 60.951

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00719152
CHEMBRIDGE-ZINC02822236