MMsINC Database Search


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MMsINC code: MMs00658582

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)Nc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C21H17ClN2O2/c22-16-7-4-8-17(12-16)24-13-15(11-20(24)25)21(26)23-19-10-3-6-14-5-1-2-9-18(14)19/h1-10,12,15H,11,13H2,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2574 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -5.87682	SlogP: 4.4848	Reactive groups: 0

Topological Properties
Globularity: 0.0604142	Sterimol/B1: 3.50246	Sterimol/B2: 4.37807	Sterimol/B3: 4.64987
Sterimol/B4: 5.55977	Sterimol/L: 18.1072

Surface and Volume Properties
Accessible surface: 603.731	Positive charged surface: 299.486	Negative charged surface: 293.887	Volume: 336.375
Hydrophobic surface: 546.837	Hydrophilic surface: 56.894

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.