MMsINC Database Search


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MMsINC code: MMs02011277

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H17ClN2O2/c1-12-17(14-8-4-6-10-16(14)22(12)2)18(23)19(24)21-11-13-7-3-5-9-15(13)20/h3-10H,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8382 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.86185	SlogP: 4.26482	Reactive groups: 0

Topological Properties
Globularity: 0.0316699	Sterimol/B1: 2.10922	Sterimol/B2: 3.41925	Sterimol/B3: 3.53117
Sterimol/B4: 8.53067	Sterimol/L: 16.7885

Surface and Volume Properties
Accessible surface: 597.063	Positive charged surface: 311.852	Negative charged surface: 281.059	Volume: 321
Hydrophobic surface: 522.03	Hydrophilic surface: 75.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.