MMsINC Database Search


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MMsINC code: MMs01283559

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc(NCC(=O)Nc2ccc(cc2)C(=O)C)ccc1

InChI:

InChI=1/C16H15ClN2O2/c1-11(20)12-5-7-14(8-6-12)19-16(21)10-18-15-4-2-3-13(17)9-15/h2-9,18H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5165 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.22433	SlogP: 3.5932	Reactive groups: 0

Topological Properties
Globularity: 0.0126868	Sterimol/B1: 2.24087	Sterimol/B2: 3.06859	Sterimol/B3: 3.9235
Sterimol/B4: 4.60057	Sterimol/L: 18.7289

Surface and Volume Properties
Accessible surface: 552.087	Positive charged surface: 284.157	Negative charged surface: 267.93	Volume: 282.75
Hydrophobic surface: 449.202	Hydrophilic surface: 102.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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.