MMsINC Database Search


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MMsINC code: MMs01046803

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc2N(CC(Oc2cc1)CC)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-3-15-12-22(17-11-13(20)5-10-18(17)25-15)19(23)21-14-6-8-16(9-7-14)24-4-2/h5-11,15H,3-4,12H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0497 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.98614	SlogP: 4.9482	Reactive groups: 0

Topological Properties
Globularity: 0.0175842	Sterimol/B1: 2.35567	Sterimol/B2: 2.53406	Sterimol/B3: 3.73277
Sterimol/B4: 9.74041	Sterimol/L: 17.9154

Surface and Volume Properties
Accessible surface: 634.149	Positive charged surface: 384.646	Negative charged surface: 249.503	Volume: 338.625
Hydrophobic surface: 547.295	Hydrophilic surface: 86.854

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.