MMsINC Database Search


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MMsINC code: MMs00102264

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)C)c1C

InChI:

InChI=1/C19H19ClN2O2/c1-12-6-8-15(9-7-12)21-19(24)14-10-18(23)22(11-14)17-5-3-4-16(20)13(17)2/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9145 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.63333	SlogP: 3.94844	Reactive groups: 0

Topological Properties
Globularity: 0.0653	Sterimol/B1: 3.36481	Sterimol/B2: 3.90837	Sterimol/B3: 4.40058
Sterimol/B4: 6.7719	Sterimol/L: 16.9994

Surface and Volume Properties
Accessible surface: 588.861	Positive charged surface: 328.622	Negative charged surface: 260.239	Volume: 325.25
Hydrophobic surface: 532.181	Hydrophilic surface: 56.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.