MMsINC Database Search


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MMsINC code: MMs01438695

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C)C

InChI:

InChI=1/C19H19ClN2O2/c1-12-3-6-15(7-4-12)22-11-14(10-18(22)23)19(24)21-17-8-5-13(2)9-16(17)20/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)=81.9062 kcal/mol

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

Topological Properties
Globularity: 0.0602457	Sterimol/B1: 2.60584	Sterimol/B2: 3.61344	Sterimol/B3: 3.95428
Sterimol/B4: 7.49591	Sterimol/L: 17.4408

Surface and Volume Properties
Accessible surface: 595.572	Positive charged surface: 326.605	Negative charged surface: 268.967	Volume: 322
Hydrophobic surface: 538.537	Hydrophilic surface: 57.035

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.