MMsINC Database Search


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MMsINC code: MMs00392846

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₄

SMILES:

Clc1nc2c(cc1CN(CCOC)C(=O)Nc1ccccc1)cc1OCOc1c2

InChI:

InChI=1/C21H20ClN3O4/c1-27-8-7-25(21(26)23-16-5-3-2-4-6-16)12-15-9-14-10-18-19(29-13-28-18)11-17(14)24-20(15)22/h2-6,9-11H,7-8,12-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7894 kcal/mol

Physical Properties
Molecular Weight: 413.861 g/mol	logS: -4.82193	SlogP: 4.5638	Reactive groups: 0

Topological Properties
Globularity: 0.118549	Sterimol/B1: 2.73336	Sterimol/B2: 2.94866	Sterimol/B3: 5.92681
Sterimol/B4: 9.04787	Sterimol/L: 16.1158

Surface and Volume Properties
Accessible surface: 672.408	Positive charged surface: 421.377	Negative charged surface: 245.352	Volume: 373.375
Hydrophobic surface: 562.833	Hydrophilic surface: 109.575

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: no related molecules available.