MMsINC Database Search


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MMsINC code: MMs00599912

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccccc1\C=N\NC(=O)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H19ClN2O2/c1-13(2)14-7-9-16(10-8-14)23-12-18(22)21-20-11-15-5-3-4-6-17(15)19/h3-11,13H,12H2,1-2H3,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.765 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.85362	SlogP: 3.9925	Reactive groups: 0

Topological Properties
Globularity: 0.015001	Sterimol/B1: 2.37405	Sterimol/B2: 3.25028	Sterimol/B3: 4.87518
Sterimol/B4: 5.11963	Sterimol/L: 20.6232

Surface and Volume Properties
Accessible surface: 618.318	Positive charged surface: 366.752	Negative charged surface: 251.566	Volume: 318.875
Hydrophobic surface: 492.547	Hydrophilic surface: 125.771

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.