MMsINC Database Search


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MMsINC code: MMs01046804

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5281 kcal/mol

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

Topological Properties
Globularity: 0.0399511	Sterimol/B1: 2.40769	Sterimol/B2: 2.4722	Sterimol/B3: 4.55044
Sterimol/B4: 9.82165	Sterimol/L: 17.5385

Surface and Volume Properties
Accessible surface: 631.351	Positive charged surface: 384.825	Negative charged surface: 246.526	Volume: 336.125
Hydrophobic surface: 548.941	Hydrophilic surface: 82.41

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.