MMsINC Database Search


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MMsINC code: MMs00572093

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(=O)NC1CC1

InChI:

InChI=1/C20H17ClN2O2/c21-14-7-5-13(6-8-14)11-23-12-17(16-3-1-2-4-18(16)23)19(24)20(25)22-15-9-10-15/h1-8,12,15H,9-11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4258 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -5.10084	SlogP: 4.0707	Reactive groups: 0

Topological Properties
Globularity: 0.0694318	Sterimol/B1: 2.45186	Sterimol/B2: 3.74162	Sterimol/B3: 4.60864
Sterimol/B4: 10.0262	Sterimol/L: 15.9192

Surface and Volume Properties
Accessible surface: 610.268	Positive charged surface: 308.267	Negative charged surface: 296.158	Volume: 333.5
Hydrophobic surface: 474.418	Hydrophilic surface: 135.85

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.