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MMsINC code: MMs01208986

Type: Tautomer
Formula: C₂₁H₂₈ClN₃O₃

SMILES:

Clc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C21H28ClN3O3/c1-23-10-12-24(13-11-23)20(27)18-15-28-21(8-3-2-4-9-21)25(18)19(26)16-6-5-7-17(22)14-16/h5-7,14,18H,2-4,8-13,15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=299.222 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -4.0912	SlogP: 2.6154	Reactive groups: 0

Topological Properties
Globularity: 0.109334	Sterimol/B1: 3.14636	Sterimol/B2: 3.68902	Sterimol/B3: 3.94818
Sterimol/B4: 8.16037	Sterimol/L: 15.4392

Surface and Volume Properties
Accessible surface: 578.39	Positive charged surface: 418.244	Negative charged surface: 160.145	Volume: 372.125
Hydrophobic surface: 550.315	Hydrophilic surface: 28.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01208985
COMGENEX-ZINC06776732