MMsINC Database Search


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MMsINC code: MMs00397449

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(C(=O)C(NC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)C)C

InChI:

InChI=1/C17H21N3O4/c1-10(17(23)24-3)19-16(22)15(20-11(2)21)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9-10,15,18H,8H2,1-3H3,(H,19,22)(H,20,21)/t10-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6683 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.79769	SlogP: 0.89277	Reactive groups: 0

Topological Properties
Globularity: 0.0539463	Sterimol/B1: 1.969	Sterimol/B2: 4.73289	Sterimol/B3: 5.02354
Sterimol/B4: 5.85867	Sterimol/L: 18.0454

Surface and Volume Properties
Accessible surface: 576.158	Positive charged surface: 387.44	Negative charged surface: 185.656	Volume: 313.625
Hydrophobic surface: 410.297	Hydrophilic surface: 165.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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.