MMsINC Database Search


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MMsINC code: MMs01216367

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)C(C)C

InChI:

InChI=1/C22H27ClN2O4/c1-12(2)25(21(27)16-9-8-10-17(23)11-16)15(5)20(26)18-13(3)19(22(28)29-7)24(6)14(18)4/h8-12,15H,1-7H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=301.997 kcal/mol

Physical Properties
Molecular Weight: 418.921 g/mol	logS: -4.58593	SlogP: 4.56314	Reactive groups: 0

Topological Properties
Globularity: 0.0541631	Sterimol/B1: 2.39426	Sterimol/B2: 3.45509	Sterimol/B3: 4.66142
Sterimol/B4: 7.56335	Sterimol/L: 18.8629

Surface and Volume Properties
Accessible surface: 652.097	Positive charged surface: 387.546	Negative charged surface: 264.551	Volume: 397.125
Hydrophobic surface: 529.132	Hydrophilic surface: 122.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.