MMsINC Database Search


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MMsINC code: MMs01073723

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-10-8-18(9-11-19)20(24)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6048 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.45537	SlogP: 2.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0535287	Sterimol/B1: 3.33703	Sterimol/B2: 3.85161	Sterimol/B3: 4.02842
Sterimol/B4: 4.45199	Sterimol/L: 20.948

Surface and Volume Properties
Accessible surface: 632.916	Positive charged surface: 378.227	Negative charged surface: 254.689	Volume: 343.125
Hydrophobic surface: 566.53	Hydrophilic surface: 66.386

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

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Parent related molecule:

MMs01073722
CHEMSTAR-ZINC00204631