MMsINC Database Search


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MMsINC code: MMs02106303

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(OC2c3c(N(Cc4ccccc4)C2=O)cccc3)=O)cc1

InChI:

InChI=1/C22H17ClN2O3/c23-16-10-12-17(13-11-16)24-22(27)28-20-18-8-4-5-9-19(18)25(21(20)26)14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H,24,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2982 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -6.17882	SlogP: 5.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0419516	Sterimol/B1: 2.15624	Sterimol/B2: 3.09859	Sterimol/B3: 4.8119
Sterimol/B4: 9.167	Sterimol/L: 18.6459

Surface and Volume Properties
Accessible surface: 652.084	Positive charged surface: 329.729	Negative charged surface: 322.355	Volume: 359.625
Hydrophobic surface: 562.077	Hydrophilic surface: 90.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.