MMsINC Database Search


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MMsINC code: MMs00119407

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1N=C(CC1(O)c1ccc(cc1)C)CC

InChI:

InChI=1/C19H19ClN2O2/c1-3-17-12-19(24,15-8-4-13(2)5-9-15)22(21-17)18(23)14-6-10-16(20)11-7-14/h4-11,24H,3,12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5715 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -5.03248	SlogP: 4.41712	Reactive groups: 0

Topological Properties
Globularity: 0.146823	Sterimol/B1: 2.61745	Sterimol/B2: 2.86738	Sterimol/B3: 5.42519
Sterimol/B4: 9.10341	Sterimol/L: 15.7174

Surface and Volume Properties
Accessible surface: 578.364	Positive charged surface: 312.551	Negative charged surface: 265.814	Volume: 326.5
Hydrophobic surface: 504.606	Hydrophilic surface: 73.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.