MMsINC Database Search


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MMsINC code: MMs01214385

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄

SMILES:

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

InChI:

InChI=1/C21H25ClN2O4/c1-7-24(20(26)15-9-8-10-16(22)11-15)14(4)19(25)17-12(2)18(21(27)28-6)23(5)13(17)3/h8-11,14H,7H2,1-6H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.785 kcal/mol

Physical Properties
Molecular Weight: 404.894 g/mol	logS: -4.25872	SlogP: 4.17464	Reactive groups: 0

Topological Properties
Globularity: 0.176093	Sterimol/B1: 2.89919	Sterimol/B2: 3.54114	Sterimol/B3: 6.63536
Sterimol/B4: 8.51016	Sterimol/L: 15.4208

Surface and Volume Properties
Accessible surface: 634.195	Positive charged surface: 395.298	Negative charged surface: 238.897	Volume: 379.625
Hydrophobic surface: 517.291	Hydrophilic surface: 116.904

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.