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MMsINC code: MMs01046729

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C18H19ClN2O3/c1-3-23-16-7-5-4-6-14(16)20-18(22)21-11-12(2)24-17-9-8-13(19)10-15(17)21/h4-10,12H,3,11H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7615 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.78437	SlogP: 4.5581	Reactive groups: 0

Topological Properties
Globularity: 0.0213327	Sterimol/B1: 2.80725	Sterimol/B2: 3.00431	Sterimol/B3: 3.15214
Sterimol/B4: 8.78684	Sterimol/L: 14.9967

Surface and Volume Properties
Accessible surface: 598.69	Positive charged surface: 356.694	Negative charged surface: 241.996	Volume: 318
Hydrophobic surface: 516.747	Hydrophilic surface: 81.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.