MMsINC Database Search


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MMsINC code: MMs01177700

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C)C2CCCCC2)c1C

InChI:

InChI=1/C20H26ClN3O3/c1-14-17(21)9-6-10-18(14)24-13-22(11-20(24)27)19(26)12-23(15(2)25)16-7-4-3-5-8-16/h6,9-10,16H,3-5,7-8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3654 kcal/mol

Physical Properties
Molecular Weight: 391.899 g/mol	logS: -3.84174	SlogP: 2.96232	Reactive groups: 0

Topological Properties
Globularity: 0.068429	Sterimol/B1: 2.75319	Sterimol/B2: 3.73462	Sterimol/B3: 4.19737
Sterimol/B4: 7.88913	Sterimol/L: 17.9347

Surface and Volume Properties
Accessible surface: 642.338	Positive charged surface: 402.212	Negative charged surface: 240.126	Volume: 370.5
Hydrophobic surface: 551.022	Hydrophilic surface: 91.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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.