MMsINC Database Search


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MMsINC code: MMs02652706

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)Nc2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C19H19ClN2O2/c1-12-6-7-16(8-13(12)2)21-19(24)14-9-18(23)22(11-14)17-5-3-4-15(20)10-17/h3-8,10,14H,9,11H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.32 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.94678	SlogP: 3.94844	Reactive groups: 0

Topological Properties
Globularity: 0.0273117	Sterimol/B1: 2.69737	Sterimol/B2: 2.99226	Sterimol/B3: 4.36216
Sterimol/B4: 5.6236	Sterimol/L: 18.7688

Surface and Volume Properties
Accessible surface: 603.257	Positive charged surface: 324.57	Negative charged surface: 278.687	Volume: 323.75
Hydrophobic surface: 533.214	Hydrophilic surface: 70.043

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.