MMsINC Database Search


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

MMsINC code: MMs00326973

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C17H21N3O4/c1-3-24-17(23)15(20-16(22)10-18-11(2)21)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,15,19H,3,8,10H2,1-2H3,(H,18,21)(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6374 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.79769	SlogP: 0.89437	Reactive groups: 0

Topological Properties
Globularity: 0.156256	Sterimol/B1: 2.57388	Sterimol/B2: 3.53872	Sterimol/B3: 4.97407
Sterimol/B4: 11.8048	Sterimol/L: 14.2784

Surface and Volume Properties
Accessible surface: 622.215	Positive charged surface: 397.899	Negative charged surface: 220.135	Volume: 317.625
Hydrophobic surface: 435.171	Hydrophilic surface: 187.044

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.