MMsINC Database Search


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MMsINC code: MMs00899305

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)N(C(C)c2ccncc2)C2CCCCC2)cc1

InChI:

InChI=1/C22H29N3O2/c1-3-27-21-11-9-19(10-12-21)24-22(26)25(20-7-5-4-6-8-20)17(2)18-13-15-23-16-14-18/h9-17,20H,3-8H2,1-2H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8085 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -4.0079	SlogP: 5.5036	Reactive groups: 0

Topological Properties
Globularity: 0.101817	Sterimol/B1: 4.16658	Sterimol/B2: 4.40397	Sterimol/B3: 4.79462
Sterimol/B4: 6.76375	Sterimol/L: 17.875

Surface and Volume Properties
Accessible surface: 641.228	Positive charged surface: 450.292	Negative charged surface: 190.936	Volume: 376.25
Hydrophobic surface: 560.436	Hydrophilic surface: 80.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.