MMsINC Database Search


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MMsINC code: MMs03923450

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H17ClN2O2/c1-24-19(23)18(21-11-13-6-8-15(20)9-7-13)10-14-12-22-17-5-3-2-4-16(14)17/h2-9,11-12,18,22H,10H2,1H3/b21-11+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8576 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.74749	SlogP: 4.02447	Reactive groups: 0

Topological Properties
Globularity: 0.148404	Sterimol/B1: 1.969	Sterimol/B2: 3.48184	Sterimol/B3: 4.3442
Sterimol/B4: 11.2624	Sterimol/L: 15.5051

Surface and Volume Properties
Accessible surface: 604.263	Positive charged surface: 349.044	Negative charged surface: 252.382	Volume: 324.125
Hydrophobic surface: 522.355	Hydrophilic surface: 81.908

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.