MMsINC Database Search


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MMsINC code: MMs01177901

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₄

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C(C)C)CCCOC)c1C

InChI:

InChI=1/C20H28ClN3O4/c1-14(2)20(27)22(9-6-10-28-4)11-18(25)23-12-19(26)24(13-23)17-8-5-7-16(21)15(17)3/h5,7-8,14H,6,9-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.006 kcal/mol

Physical Properties
Molecular Weight: 409.914 g/mol	logS: -3.11855	SlogP: 2.30222	Reactive groups: 0

Topological Properties
Globularity: 0.0573888	Sterimol/B1: 3.52126	Sterimol/B2: 3.55939	Sterimol/B3: 4.30406
Sterimol/B4: 9.34617	Sterimol/L: 18.8862

Surface and Volume Properties
Accessible surface: 703.07	Positive charged surface: 456.602	Negative charged surface: 246.468	Volume: 392.75
Hydrophobic surface: 566.603	Hydrophilic surface: 136.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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.