MMsINC Database Search


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MMsINC code: MMs03120961

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₄

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CCCC)CCOC)c1C

InChI:

InChI=1/C20H28ClN3O4/c1-4-5-9-18(25)22(10-11-28-3)12-19(26)23-13-20(27)24(14-23)17-8-6-7-16(21)15(17)2/h6-8H,4-5,9-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9107 kcal/mol

Physical Properties
Molecular Weight: 409.914 g/mol	logS: -3.74545	SlogP: 2.44632	Reactive groups: 0

Topological Properties
Globularity: 0.0525396	Sterimol/B1: 2.36788	Sterimol/B2: 3.97958	Sterimol/B3: 3.98486
Sterimol/B4: 10.0118	Sterimol/L: 19.8148

Surface and Volume Properties
Accessible surface: 718.632	Positive charged surface: 483.408	Negative charged surface: 235.224	Volume: 392.75
Hydrophobic surface: 594.553	Hydrophilic surface: 124.079

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.