MMsINC Database Search


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MMsINC code: MMs00645741

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)Nc2cc(ccc2C)C)ccc1

InChI:

InChI=1/C23H21ClN2O3/c1-15-6-7-16(2)21(12-15)26-23(28)17-8-10-20(11-9-17)29-14-22(27)25-19-5-3-4-18(24)13-19/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.275 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.77036	SlogP: 5.22664	Reactive groups: 0

Topological Properties
Globularity: 0.0138082	Sterimol/B1: 2.90772	Sterimol/B2: 3.01133	Sterimol/B3: 3.80091
Sterimol/B4: 6.76076	Sterimol/L: 22.7822

Surface and Volume Properties
Accessible surface: 710.24	Positive charged surface: 377.298	Negative charged surface: 332.942	Volume: 383
Hydrophobic surface: 627.171	Hydrophilic surface: 83.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.