MMsINC Database Search


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MMsINC code: MMs01666499

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄

SMILES:

Clc1cc(NC(=O)CNC(=O)c2ccc(OCCCC)cc2)ccc1OC

InChI:

InChI=1/C20H23ClN2O4/c1-3-4-11-27-16-8-5-14(6-9-16)20(25)22-13-19(24)23-15-7-10-18(26-2)17(21)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.068 kcal/mol

Physical Properties
Molecular Weight: 390.867 g/mol	logS: -5.40669	SlogP: 3.896	Reactive groups: 0

Topological Properties
Globularity: 0.010829	Sterimol/B1: 2.93021	Sterimol/B2: 3.22388	Sterimol/B3: 3.52859
Sterimol/B4: 8.59428	Sterimol/L: 21.7454

Surface and Volume Properties
Accessible surface: 711.081	Positive charged surface: 448.567	Negative charged surface: 262.514	Volume: 368.375
Hydrophobic surface: 584.577	Hydrophilic surface: 126.504

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.