MMsINC Database Search


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MMsINC code: MMs00743269

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1cc(NC(=O)c2ccc(OCCC)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.399 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.63851	SlogP: 5.6334	Reactive groups: 0

Topological Properties
Globularity: 0.0240443	Sterimol/B1: 2.60723	Sterimol/B2: 4.71272	Sterimol/B3: 4.99855
Sterimol/B4: 6.35975	Sterimol/L: 22.8009

Surface and Volume Properties
Accessible surface: 712.029	Positive charged surface: 396.027	Negative charged surface: 316.001	Volume: 386.5
Hydrophobic surface: 615.18	Hydrophilic surface: 96.849

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.