MMsINC Database Search


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MMsINC code: MMs03289497

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(O)c1n(Cc2ccccc2)c(nc1)CC

InChI:

InChI=1/C19H19ClN2O/c1-2-18-21-12-17(19(23)15-8-10-16(20)11-9-15)22(18)13-14-6-4-3-5-7-14/h3-12,19,23H,2,13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0063 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.2712	SlogP: 4.59077	Reactive groups: 0

Topological Properties
Globularity: 0.140718	Sterimol/B1: 2.56031	Sterimol/B2: 4.00563	Sterimol/B3: 4.02709
Sterimol/B4: 7.84053	Sterimol/L: 15.3521

Surface and Volume Properties
Accessible surface: 542.922	Positive charged surface: 298.026	Negative charged surface: 244.896	Volume: 316.375
Hydrophobic surface: 486.65	Hydrophilic surface: 56.272

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.