MMsINC Database Search


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MMsINC code: MMs02224857

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N2C(CCC2)C(=O)N(C)C1(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C17H21N3O4/c1-17(18-16(23)24-11-12-7-4-3-5-8-12)15(22)20-10-6-9-13(20)14(21)19(17)2/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,18,23)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9401 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.82538	SlogP: 1.3584	Reactive groups: 0

Topological Properties
Globularity: 0.0723174	Sterimol/B1: 2.11174	Sterimol/B2: 3.77041	Sterimol/B3: 5.43579
Sterimol/B4: 5.47713	Sterimol/L: 17.3101

Surface and Volume Properties
Accessible surface: 580.8	Positive charged surface: 393.661	Negative charged surface: 187.139	Volume: 312.75
Hydrophobic surface: 469.415	Hydrophilic surface: 111.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.