MMsINC Database Search


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MMsINC code: MMs02822407

Type: Ionized
Formula: C₂₀H₂₇ClNO+

SMILES:

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

InChI:

InChI=1/C20H26ClNO/c1-4-22(5-2)15-16-23-20(3,17-9-7-6-8-10-17)18-11-13-19(21)14-12-18/h6-14H,4-5,15-16H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9633 kcal/mol

Physical Properties
Molecular Weight: 332.895 g/mol	logS: -4.8584	SlogP: 3.8563	Reactive groups: 0

Topological Properties
Globularity: 0.303205	Sterimol/B1: 3.54613	Sterimol/B2: 5.80864	Sterimol/B3: 6.0895
Sterimol/B4: 6.60091	Sterimol/L: 12.5293

Surface and Volume Properties
Accessible surface: 585.277	Positive charged surface: 359.227	Negative charged surface: 226.049	Volume: 353.5
Hydrophobic surface: 517.916	Hydrophilic surface: 67.361

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

search links for this molecule:

Parent related molecule:

MMs02822406
PUBCHEM-ZINC01843060