MMsINC Database Search


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MMsINC code: MMs01652906

Type: Neutral
Formula: C₂₃H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C(=C\c1cc(OC)ccc1)\c1ccccc1

InChI:

InChI=1/C23H20ClNO2/c1-27-21-9-5-6-18(14-21)15-22(19-7-3-2-4-8-19)23(26)25-16-17-10-12-20(24)13-11-17/h2-15H,16H2,1H3,(H,25,26)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9869 kcal/mol

Physical Properties
Molecular Weight: 377.871 g/mol	logS: -6.36689	SlogP: 5.472	Reactive groups: 0

Topological Properties
Globularity: 0.0674595	Sterimol/B1: 3.32486	Sterimol/B2: 4.15142	Sterimol/B3: 4.37489
Sterimol/B4: 6.0771	Sterimol/L: 19.7775

Surface and Volume Properties
Accessible surface: 660.462	Positive charged surface: 380.248	Negative charged surface: 280.214	Volume: 366.875
Hydrophobic surface: 608.717	Hydrophilic surface: 51.745

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.