MMsINC Database Search


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MMsINC code: MMs01459147

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)C)C(=O)NC1(CCC)c1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-4-10-17(13-8-6-5-7-9-13)15(22)20(16(23)19-17)11-14(21)18-12(2)3/h5-9,12H,4,10-11H2,1-3H3,(H,18,21)(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.558 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.67358	SlogP: 2.0699	Reactive groups: 0

Topological Properties
Globularity: 0.098298	Sterimol/B1: 2.55599	Sterimol/B2: 3.00943	Sterimol/B3: 4.85667
Sterimol/B4: 9.72812	Sterimol/L: 15.0619

Surface and Volume Properties
Accessible surface: 578.516	Positive charged surface: 370.96	Negative charged surface: 207.557	Volume: 312.75
Hydrophobic surface: 403.042	Hydrophilic surface: 175.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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.