MMsINC Database Search


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MMsINC code: MMs02328889

Type: Ionized
Formula: C₂₁H₃₃ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)C)C1CCCCC1

InChI:

InChI=1/C21H32ClNO/c1-17(16-23-14-6-3-7-15-23)21(24,18-8-4-2-5-9-18)19-10-12-20(22)13-11-19/h10-13,17-18,24H,2-9,14-16H2,1H3/p+1/t17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2692 kcal/mol

Physical Properties
Molecular Weight: 350.954 g/mol	logS: -5.09575	SlogP: 4.1243	Reactive groups: 0

Topological Properties
Globularity: 0.115599	Sterimol/B1: 1.969	Sterimol/B2: 5.18829	Sterimol/B3: 5.45553
Sterimol/B4: 8.52506	Sterimol/L: 15.2202

Surface and Volume Properties
Accessible surface: 619.258	Positive charged surface: 438.228	Negative charged surface: 181.03	Volume: 372.125
Hydrophobic surface: 572.562	Hydrophilic surface: 46.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02328888
NCID-ZINC01698620