MMsINC Database Search


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MMsINC code: MMs00118525

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1314 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.98808	SlogP: 3.89397	Reactive groups: 0

Topological Properties
Globularity: 0.0649471	Sterimol/B1: 2.88783	Sterimol/B2: 3.7631	Sterimol/B3: 4.3776
Sterimol/B4: 6.99012	Sterimol/L: 17.7152

Surface and Volume Properties
Accessible surface: 599.873	Positive charged surface: 330.872	Negative charged surface: 269.001	Volume: 323
Hydrophobic surface: 511.818	Hydrophilic surface: 88.055

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.