MMsINC Database Search


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MMsINC code: MMs00791679

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CCCN2C(=O)c3c4c(cccc4ccc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0075 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -6.62702	SlogP: 4.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0798668	Sterimol/B1: 2.60582	Sterimol/B2: 3.45133	Sterimol/B3: 5.60671
Sterimol/B4: 7.07677	Sterimol/L: 19.3896

Surface and Volume Properties
Accessible surface: 645.176	Positive charged surface: 329.424	Negative charged surface: 304.681	Volume: 354.75
Hydrophobic surface: 541.103	Hydrophilic surface: 104.073

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.