MMsINC Database Search


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MMsINC code: MMs02328887

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5886 kcal/mol

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

Topological Properties
Globularity: 0.11636	Sterimol/B1: 2.0911	Sterimol/B2: 5.34577	Sterimol/B3: 5.86772
Sterimol/B4: 7.6199	Sterimol/L: 14.9187

Surface and Volume Properties
Accessible surface: 616.857	Positive charged surface: 432.042	Negative charged surface: 184.814	Volume: 371.75
Hydrophobic surface: 569.769	Hydrophilic surface: 47.088

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:

MMs02328886
NCID-ZINC01698619