MMsINC Database Search


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MMsINC code: MMs00983876

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)Cn2c(-c3ccccc3)c(C)c(C(OCC)=O)c2C)ccc1

InChI:

InChI=1/C23H23ClN2O3/c1-4-29-23(28)21-15(2)22(17-9-6-5-7-10-17)26(16(21)3)14-20(27)25-19-12-8-11-18(24)13-19/h5-13H,4,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.025 kcal/mol

Physical Properties
Molecular Weight: 410.901 g/mol	logS: -6.03081	SlogP: 5.50714	Reactive groups: 0

Topological Properties
Globularity: 0.131702	Sterimol/B1: 2.4241	Sterimol/B2: 2.6365	Sterimol/B3: 6.32032
Sterimol/B4: 10.2493	Sterimol/L: 17.9381

Surface and Volume Properties
Accessible surface: 699.557	Positive charged surface: 379.36	Negative charged surface: 320.197	Volume: 393.5
Hydrophobic surface: 611.486	Hydrophilic surface: 88.071

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.