MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00397448

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5652 kcal/mol

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

Topological Properties
Globularity: 0.0492077	Sterimol/B1: 2.35439	Sterimol/B2: 4.155	Sterimol/B3: 4.45262
Sterimol/B4: 6.49307	Sterimol/L: 17.7412

Surface and Volume Properties
Accessible surface: 577.021	Positive charged surface: 386.642	Negative charged surface: 187.19	Volume: 314.5
Hydrophobic surface: 414.544	Hydrophilic surface: 162.477

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.