MMsINC Database Search


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MMsINC code: MMs00453301

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)NCCC(C)C)Cc1ccccc1

InChI:

InChI=1/C15H22N2O3/c1-11(2)8-9-16-15(20)17-13(14(18)19)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6034 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.98896	SlogP: 2.02757	Reactive groups: 1

Topological Properties
Globularity: 0.0658268	Sterimol/B1: 2.96781	Sterimol/B2: 4.0457	Sterimol/B3: 5.22603
Sterimol/B4: 6.5509	Sterimol/L: 14.774

Surface and Volume Properties
Accessible surface: 554.971	Positive charged surface: 357.888	Negative charged surface: 197.083	Volume: 283.5
Hydrophobic surface: 378.179	Hydrophilic surface: 176.792

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00453302
AURORAFEINCHEMIE-ZINC02418326