MMsINC Database Search


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MMsINC code: MMs03258557

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N=Nc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C21H25ClN2O2/c1-20(2,3)15-11-13(12-16(18(15)25)21(4,5)6)23-24-19(26)14-9-7-8-10-17(14)22/h7-12,25H,1-6H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.621 kcal/mol

Physical Properties
Molecular Weight: 372.896 g/mol	logS: -7.39363	SlogP: 6.5647	Reactive groups: 0

Topological Properties
Globularity: 0.0523082	Sterimol/B1: 2.45975	Sterimol/B2: 3.61393	Sterimol/B3: 3.64286
Sterimol/B4: 8.89137	Sterimol/L: 16.5756

Surface and Volume Properties
Accessible surface: 636.022	Positive charged surface: 349.944	Negative charged surface: 286.077	Volume: 363.75
Hydrophobic surface: 486.86	Hydrophilic surface: 149.162

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.