MMsINC Database Search


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MMsINC code: MMs01210436

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄

SMILES:

Clc1cc2N(CC(=O)NCCOC)C(=O)N(C(=O)c2cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H22ClN3O4/c1-13-4-6-16(10-14(13)2)25-20(27)17-7-5-15(22)11-18(17)24(21(25)28)12-19(26)23-8-9-29-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.615 kcal/mol

Physical Properties
Molecular Weight: 415.877 g/mol	logS: -5.54712	SlogP: 3.30624	Reactive groups: 0

Topological Properties
Globularity: 0.0690935	Sterimol/B1: 2.55548	Sterimol/B2: 3.37974	Sterimol/B3: 4.79758
Sterimol/B4: 9.56005	Sterimol/L: 18.5633

Surface and Volume Properties
Accessible surface: 697.108	Positive charged surface: 431.566	Negative charged surface: 265.542	Volume: 380.125
Hydrophobic surface: 594.022	Hydrophilic surface: 103.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.