MMsINC Database Search


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MMsINC code: MMs00859869

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

Clc1cc(c2ncc(C(OCC)=O)c(Nc3cc4OCCOc4cc3)c2c1)C

InChI:

InChI=1/C21H19ClN2O4/c1-3-26-21(25)16-11-23-19-12(2)8-13(22)9-15(19)20(16)24-14-4-5-17-18(10-14)28-7-6-27-17/h4-5,8-11H,3,6-7H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.485 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -5.44704	SlogP: 4.88812	Reactive groups: 0

Topological Properties
Globularity: 0.096157	Sterimol/B1: 2.42941	Sterimol/B2: 3.8974	Sterimol/B3: 3.98479
Sterimol/B4: 13.1543	Sterimol/L: 15.4904

Surface and Volume Properties
Accessible surface: 658.2	Positive charged surface: 437.711	Negative charged surface: 217.341	Volume: 360.625
Hydrophobic surface: 565.693	Hydrophilic surface: 92.507

Pharmacophoric Properties
Hydrogen bond donors: 1	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.