MMsINC Database Search


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MMsINC code: MMs01623107

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(ccc2)CN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C22H15ClN2O3/c23-16-7-4-8-17(12-16)24-20(26)15-6-3-5-14(11-15)13-25-21(27)18-9-1-2-10-19(18)22(25)28/h1-12H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6179 kcal/mol

Physical Properties
Molecular Weight: 390.826 g/mol	logS: -6.40691	SlogP: 4.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0837474	Sterimol/B1: 2.49439	Sterimol/B2: 3.27323	Sterimol/B3: 5.37609
Sterimol/B4: 8.1629	Sterimol/L: 17.9884

Surface and Volume Properties
Accessible surface: 635.729	Positive charged surface: 308.163	Negative charged surface: 327.566	Volume: 353.625
Hydrophobic surface: 522.211	Hydrophilic surface: 113.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.