MMsINC Database Search


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MMsINC code: MMs02758523

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(NC(=O)c2occc2)C(=O)c2ccc(cc2)C)ccc1C

InChI:

InChI=1/C21H19ClN2O3/c1-13-5-8-15(9-6-13)19(25)20(24-21(26)18-4-3-11-27-18)23-16-10-7-14(2)17(22)12-16/h3-12,20,23H,1-2H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8398 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -6.22204	SlogP: 4.60074	Reactive groups: 0

Topological Properties
Globularity: 0.0971956	Sterimol/B1: 2.72272	Sterimol/B2: 3.63306	Sterimol/B3: 4.89237
Sterimol/B4: 8.88896	Sterimol/L: 17.0283

Surface and Volume Properties
Accessible surface: 646.615	Positive charged surface: 318.273	Negative charged surface: 328.342	Volume: 355.125
Hydrophobic surface: 564.597	Hydrophilic surface: 82.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.