MMsINC Database Search


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MMsINC code: MMs00831784

Type: Ionized
Formula: C₂₀H₂₄ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)CCCc1ccccc1

InChI:

InChI=1/C20H23ClN2O/c21-19-10-4-9-18(16-19)20(24)23-14-12-22(13-15-23)11-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,16H,5,8,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8597 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -4.21279	SlogP: 2.31347	Reactive groups: 0

Topological Properties
Globularity: 0.0665391	Sterimol/B1: 3.24605	Sterimol/B2: 3.89626	Sterimol/B3: 4.19659
Sterimol/B4: 6.80342	Sterimol/L: 17.615

Surface and Volume Properties
Accessible surface: 637.537	Positive charged surface: 389.229	Negative charged surface: 248.309	Volume: 346.375
Hydrophobic surface: 582.943	Hydrophilic surface: 54.594

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

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:

MMs00831783
CHEMDIV-ZINC00088174