MMsINC Database Search


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MMsINC code: MMs01207909

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₄

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)N4CCOCC4)C2=O)cccc3)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.374 kcal/mol

Physical Properties
Molecular Weight: 413.861 g/mol	logS: -4.8026	SlogP: 3.09402	Reactive groups: 0

Topological Properties
Globularity: 0.0953159	Sterimol/B1: 2.50267	Sterimol/B2: 3.62588	Sterimol/B3: 4.61556
Sterimol/B4: 10.0819	Sterimol/L: 15.8164

Surface and Volume Properties
Accessible surface: 653.594	Positive charged surface: 393.994	Negative charged surface: 259.6	Volume: 367.5
Hydrophobic surface: 562.965	Hydrophilic surface: 90.629

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.