MMsINC Database Search


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MMsINC code: MMs00502823

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccccc1\C=N\NC(=O)C(Oc1ccc(cc1)CC)(C)C

InChI:

InChI=1/C19H21ClN2O2/c1-4-14-9-11-16(12-10-14)24-19(2,3)18(23)22-21-13-15-7-5-6-8-17(15)20/h5-13H,4H2,1-3H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.577 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.99282	SlogP: 4.21007	Reactive groups: 0

Topological Properties
Globularity: 0.0608045	Sterimol/B1: 2.39282	Sterimol/B2: 3.31919	Sterimol/B3: 3.41935
Sterimol/B4: 9.80406	Sterimol/L: 16.434

Surface and Volume Properties
Accessible surface: 614.147	Positive charged surface: 362.704	Negative charged surface: 251.444	Volume: 333.375
Hydrophobic surface: 505.534	Hydrophilic surface: 108.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.