MMsINC Database Search


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

MMsINC code: MMs00397451

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C16H19N3O4/c1-10(20)19-14(16(22)18-9-15(21)23-2)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8,14,17H,7,9H2,1-2H3,(H,18,22)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3551 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.47048	SlogP: 0.50427	Reactive groups: 1

Topological Properties
Globularity: 0.0445249	Sterimol/B1: 2.13753	Sterimol/B2: 2.44641	Sterimol/B3: 3.70242
Sterimol/B4: 10.4681	Sterimol/L: 16.3026

Surface and Volume Properties
Accessible surface: 573.023	Positive charged surface: 384.417	Negative charged surface: 183.986	Volume: 299.125
Hydrophobic surface: 413.886	Hydrophilic surface: 159.137

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.