MMsINC Database Search


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MMsINC code: MMs00271419

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc2c(N(CCC)C(=O)C2(O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H17ClN2O2/c1-2-9-22-17-8-7-12(20)10-14(17)19(24,18(22)23)15-11-21-16-6-4-3-5-13(15)16/h3-8,10-11,21,24H,2,9H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0605 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.72191	SlogP: 4.1253	Reactive groups: 0

Topological Properties
Globularity: 0.277362	Sterimol/B1: 2.5307	Sterimol/B2: 4.65702	Sterimol/B3: 4.71498
Sterimol/B4: 8.86306	Sterimol/L: 14.2689

Surface and Volume Properties
Accessible surface: 558	Positive charged surface: 286.652	Negative charged surface: 268.754	Volume: 316.25
Hydrophobic surface: 429.475	Hydrophilic surface: 128.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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.