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MMsINC code: MMs03273889

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O=C(NCC(=O)NC(CC(C)C)C(=O)N)c1ccccc1

InChI:

InChI=1/C15H21N3O3/c1-10(2)8-12(14(16)20)18-13(19)9-17-15(21)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H2,16,20)(H,17,21)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3044 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -3.54156	SlogP: 0.4326	Reactive groups: 0

Topological Properties
Globularity: 0.0742916	Sterimol/B1: 2.02395	Sterimol/B2: 3.51486	Sterimol/B3: 5.51022
Sterimol/B4: 6.22329	Sterimol/L: 16.8836

Surface and Volume Properties
Accessible surface: 564.824	Positive charged surface: 351.289	Negative charged surface: 213.535	Volume: 290
Hydrophobic surface: 346.501	Hydrophilic surface: 218.323

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.