MMsINC Database Search


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MMsINC code: MMs00360741

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(N2C(=O)C(NCc3ccccc3)CC2=O)ccc1

InChI:

InChI=1/C17H15ClN2O2/c18-13-7-4-8-14(9-13)20-16(21)10-15(17(20)22)19-11-12-5-2-1-3-6-12/h1-9,15,19H,10-11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1365 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.16818	SlogP: 3.0281	Reactive groups: 0

Topological Properties
Globularity: 0.0443197	Sterimol/B1: 3.07765	Sterimol/B2: 3.36128	Sterimol/B3: 3.69501
Sterimol/B4: 6.25043	Sterimol/L: 17.185

Surface and Volume Properties
Accessible surface: 553.836	Positive charged surface: 275.419	Negative charged surface: 278.417	Volume: 291.5
Hydrophobic surface: 467.645	Hydrophilic surface: 86.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.