MMsINC Database Search


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MMsINC code: MMs00775579

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)CN1CCOCC1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.337 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.32891	SlogP: 3.4561	Reactive groups: 0

Topological Properties
Globularity: 0.0275472	Sterimol/B1: 2.87132	Sterimol/B2: 3.25847	Sterimol/B3: 3.85651
Sterimol/B4: 6.30043	Sterimol/L: 20.7293

Surface and Volume Properties
Accessible surface: 633.527	Positive charged surface: 411.809	Negative charged surface: 221.718	Volume: 338.375
Hydrophobic surface: 565.016	Hydrophilic surface: 68.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00775580
CHEMBRIDGE-ZINC04670695