MMsINC Database Search


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MMsINC code: MMs00392851

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

Clc1nc2c(cc1CN(C(=O)c1cc(ccc1)C)CCOC)cc1OCOc1c2

InChI:

InChI=1/C22H21ClN2O4/c1-14-4-3-5-15(8-14)22(26)25(6-7-27-2)12-17-9-16-10-19-20(29-13-28-19)11-18(16)24-21(17)23/h3-5,8-11H,6-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.172 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -5.39867	SlogP: 4.48052	Reactive groups: 0

Topological Properties
Globularity: 0.103664	Sterimol/B1: 2.25089	Sterimol/B2: 3.87751	Sterimol/B3: 5.20318
Sterimol/B4: 10.6854	Sterimol/L: 17.2968

Surface and Volume Properties
Accessible surface: 647.746	Positive charged surface: 420.836	Negative charged surface: 222.07	Volume: 376.5
Hydrophobic surface: 540.297	Hydrophilic surface: 107.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.