MMsINC Database Search


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MMsINC code: MMs00162885

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₄

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCC(=O)N)c1C

InChI:

InChI=1/C21H20ClN3O4/c1-12-16(10-20(27)24-11-19(23)26)17-9-15(29-2)7-8-18(17)25(12)21(28)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.257 kcal/mol

Physical Properties
Molecular Weight: 413.861 g/mol	logS: -5.30822	SlogP: 2.44419	Reactive groups: 0

Topological Properties
Globularity: 0.0784572	Sterimol/B1: 2.34512	Sterimol/B2: 4.12935	Sterimol/B3: 4.24434
Sterimol/B4: 10.8523	Sterimol/L: 19.049

Surface and Volume Properties
Accessible surface: 684.074	Positive charged surface: 391.835	Negative charged surface: 289.479	Volume: 375.125
Hydrophobic surface: 491.438	Hydrophilic surface: 192.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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.