MMsINC Database Search


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MMsINC code: MMs00406780

Type: Neutral
Formula: C₂₁H₂₃ClN₄O₃

SMILES:

Clc1ccc(OCC(=O)Nc2nc3c(n2CCN2CCOCC2)cccc3)cc1

InChI:

InChI=1/C21H23ClN4O3/c22-16-5-7-17(8-6-16)29-15-20(27)24-21-23-18-3-1-2-4-19(18)26(21)10-9-25-11-13-28-14-12-25/h1-8H,9-15H2,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.261 kcal/mol

Physical Properties
Molecular Weight: 414.893 g/mol	logS: -5.2708	SlogP: 3.3058	Reactive groups: 0

Topological Properties
Globularity: 0.033461	Sterimol/B1: 2.4891	Sterimol/B2: 3.19283	Sterimol/B3: 3.483
Sterimol/B4: 11.526	Sterimol/L: 18.6349

Surface and Volume Properties
Accessible surface: 711.409	Positive charged surface: 443.992	Negative charged surface: 267.417	Volume: 383.25
Hydrophobic surface: 618.122	Hydrophilic surface: 93.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00406781
ASINEX-ZINC04941719