MMsINC Database Search


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MMsINC code: MMs00775580

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₃+

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)C[NH+]1CCOCC1

InChI:

InChI=1/C19H21ClN2O3/c20-17-3-1-2-4-18(17)25-14-19(23)21-16-7-5-15(6-8-16)13-22-9-11-24-12-10-22/h1-8H,9-14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9263 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -4.30452	SlogP: 2.039	Reactive groups: 0

Topological Properties
Globularity: 0.0372854	Sterimol/B1: 3.28605	Sterimol/B2: 3.96379	Sterimol/B3: 4.2578
Sterimol/B4: 6.22228	Sterimol/L: 20.9377

Surface and Volume Properties
Accessible surface: 659.004	Positive charged surface: 425.289	Negative charged surface: 233.715	Volume: 345.625
Hydrophobic surface: 568.927	Hydrophilic surface: 90.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00775579
CHEMBRIDGE-ZINC04670695