MMsINC Database Search


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MMsINC code: MMs01373994

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)N3CCCCC3)C2=O)c2c1cccc2

InChI:

InChI=1/C18H21N3O4/c22-15(20-9-4-1-5-10-20)12-21-16(23)18(19-17(21)24)8-11-25-14-7-3-2-6-13(14)18/h2-3,6-7H,1,4-5,8-12H2,(H,19,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0105 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.02411	SlogP: 1.5402	Reactive groups: 0

Topological Properties
Globularity: 0.05005	Sterimol/B1: 2.55181	Sterimol/B2: 3.47107	Sterimol/B3: 4.38715
Sterimol/B4: 7.4661	Sterimol/L: 16.828

Surface and Volume Properties
Accessible surface: 569.043	Positive charged surface: 385.585	Negative charged surface: 183.458	Volume: 312.25
Hydrophobic surface: 449.402	Hydrophilic surface: 119.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.