MMsINC Database Search


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MMsINC code: MMs03393862

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)N(CC)C2(OCC)c2ccccc2)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-3-21-17(22)20-16-11-10-14(19)12-15(16)18(21,23-4-2)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1256 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.79981	SlogP: 4.7565	Reactive groups: 0

Topological Properties
Globularity: 0.561922	Sterimol/B1: 2.07355	Sterimol/B2: 4.45969	Sterimol/B3: 5.15787
Sterimol/B4: 8.63368	Sterimol/L: 11.5655

Surface and Volume Properties
Accessible surface: 534.63	Positive charged surface: 286.938	Negative charged surface: 247.692	Volume: 309
Hydrophobic surface: 440.998	Hydrophilic surface: 93.632

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.