MMsINC Database Search


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MMsINC code: MMs01161216

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)N(C\C(=C/c2ccccc2)\C)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C24H23ClN2O2/c1-18(15-19-7-4-3-5-8-19)17-27(22-11-13-23(29-2)14-12-22)24(28)26-21-10-6-9-20(25)16-21/h3-16H,17H2,1-2H3,(H,26,28)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.009 kcal/mol

Physical Properties
Molecular Weight: 406.913 g/mol	logS: -6.2214	SlogP: 6.4906	Reactive groups: 0

Topological Properties
Globularity: 0.102284	Sterimol/B1: 3.96909	Sterimol/B2: 4.30506	Sterimol/B3: 4.42259
Sterimol/B4: 10.572	Sterimol/L: 15.7907

Surface and Volume Properties
Accessible surface: 686.816	Positive charged surface: 392.615	Negative charged surface: 294.201	Volume: 396
Hydrophobic surface: 644.759	Hydrophilic surface: 42.057

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.