MMsINC Database Search


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MMsINC code: MMs00883918

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1cc2NC(=O)N(CCCC(=O)NCCc3ccc(cc3)C)C(=O)c2cc1

InChI:

InChI=1/C21H22ClN3O3/c1-14-4-6-15(7-5-14)10-11-23-19(26)3-2-12-25-20(27)17-9-8-16(22)13-18(17)24-21(25)28/h4-9,13H,2-3,10-12H2,1H3,(H,23,26)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4873 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -5.12575	SlogP: 3.77519	Reactive groups: 0

Topological Properties
Globularity: 0.0441452	Sterimol/B1: 2.83691	Sterimol/B2: 3.0109	Sterimol/B3: 4.57677
Sterimol/B4: 5.98506	Sterimol/L: 23.1895

Surface and Volume Properties
Accessible surface: 698.064	Positive charged surface: 397.799	Negative charged surface: 300.265	Volume: 371.125
Hydrophobic surface: 559.959	Hydrophilic surface: 138.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.