MMsINC Database Search


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MMsINC code: MMs01050549

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C17H15ClN2O2/c18-13-6-2-3-7-14(13)19-16(21)11-20-15-8-4-1-5-12(15)9-10-17(20)22/h1-8H,9-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2967 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.27749	SlogP: 3.25787	Reactive groups: 0

Topological Properties
Globularity: 0.148356	Sterimol/B1: 2.52968	Sterimol/B2: 2.97086	Sterimol/B3: 5.2908
Sterimol/B4: 7.0616	Sterimol/L: 13.7502

Surface and Volume Properties
Accessible surface: 531.803	Positive charged surface: 279.018	Negative charged surface: 252.785	Volume: 287
Hydrophobic surface: 465.224	Hydrophilic surface: 66.579

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.