MMsINC Database Search


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MMsINC code: MMs01033200

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(n1cccc1C(=O)c1ccccc1)C

InChI:

InChI=1/C21H19ClN2O2/c1-15(21(26)23-14-16-9-11-18(22)12-10-16)24-13-5-8-19(24)20(25)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7476 kcal/mol

Physical Properties
Molecular Weight: 366.848 g/mol	logS: -4.94981	SlogP: 4.6118	Reactive groups: 0

Topological Properties
Globularity: 0.064999	Sterimol/B1: 2.27845	Sterimol/B2: 3.87748	Sterimol/B3: 5.52563
Sterimol/B4: 6.50609	Sterimol/L: 19.4265

Surface and Volume Properties
Accessible surface: 644.184	Positive charged surface: 322.53	Negative charged surface: 321.654	Volume: 350.375
Hydrophobic surface: 547.926	Hydrophilic surface: 96.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.