MMsINC Database Search


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MMsINC code: MMs02328928

Type: Ionized
Formula: C₂₁H₂₉ClNO+

SMILES:

Clc1ccc(cc1)C(O)(Cc1ccccc1)C(C[NH+](CC)CC)C

InChI:

InChI=1/C21H28ClNO/c1-4-23(5-2)16-17(3)21(24,15-18-9-7-6-8-10-18)19-11-13-20(22)14-12-19/h6-14,17,24H,4-5,15-16H2,1-3H3/p+1/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.591 kcal/mol

Physical Properties
Molecular Weight: 346.922 g/mol	logS: -4.65102	SlogP: 3.64257	Reactive groups: 0

Topological Properties
Globularity: 0.187761	Sterimol/B1: 2.15849	Sterimol/B2: 5.44317	Sterimol/B3: 6.75753
Sterimol/B4: 6.82523	Sterimol/L: 14.4752

Surface and Volume Properties
Accessible surface: 619.121	Positive charged surface: 379.034	Negative charged surface: 240.087	Volume: 370.5
Hydrophobic surface: 538.23	Hydrophilic surface: 80.891

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:

MMs02328927
NCID-ZINC01698640