MMsINC Database Search


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MMsINC code: MMs00875930

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1cc2ncc(C(OCC)=O)c(Nc3cc(ccc3OC)C)c2cc1OC

InChI:

InChI=1/C21H21ClN2O4/c1-5-28-21(25)14-11-23-16-10-15(22)19(27-4)9-13(16)20(14)24-17-8-12(2)6-7-18(17)26-3/h6-11H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.081 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.61165	SlogP: 5.13412	Reactive groups: 0

Topological Properties
Globularity: 0.228107	Sterimol/B1: 4.80909	Sterimol/B2: 5.17354	Sterimol/B3: 6.45662
Sterimol/B4: 7.01203	Sterimol/L: 15.7846

Surface and Volume Properties
Accessible surface: 656.321	Positive charged surface: 457.145	Negative charged surface: 196.302	Volume: 369.625
Hydrophobic surface: 570.241	Hydrophilic surface: 86.08

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.