MMsINC Database Search


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MMsINC code: MMs02650377

Type: Ionized
Formula: C₁₇H₂₁ClNO+

SMILES:

Clc1ccc(cc1)C(OCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C17H20ClNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7343 kcal/mol

Physical Properties
Molecular Weight: 290.814 g/mol	logS: -3.87677	SlogP: 2.686	Reactive groups: 0

Topological Properties
Globularity: 0.222941	Sterimol/B1: 2.68216	Sterimol/B2: 5.05483	Sterimol/B3: 5.28727
Sterimol/B4: 7.2829	Sterimol/L: 12.7918

Surface and Volume Properties
Accessible surface: 558.413	Positive charged surface: 364.161	Negative charged surface: 194.252	Volume: 302.25
Hydrophobic surface: 509.942	Hydrophilic surface: 48.471

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

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:

MMs02650376
PUBCHEM-ZINC00284543