MMsINC Database Search


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

MMsINC code: MMs03031225

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O(C)c1cc2c([nH]cc2CCNC(CCC(=O)N)C(O)=O)cc1

InChI:

InChI=1/C16H21N3O4/c1-23-11-2-3-13-12(8-11)10(9-19-13)6-7-18-14(16(21)22)4-5-15(17)20/h2-3,8-9,14,18-19H,4-7H2,1H3,(H2,17,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.851 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -1.88522	SlogP: 1.02727	Reactive groups: 0

Topological Properties
Globularity: 0.0333504	Sterimol/B1: 2.92388	Sterimol/B2: 3.47842	Sterimol/B3: 3.49439
Sterimol/B4: 7.27036	Sterimol/L: 17.524

Surface and Volume Properties
Accessible surface: 594.931	Positive charged surface: 410.917	Negative charged surface: 178.455	Volume: 303
Hydrophobic surface: 334.385	Hydrophilic surface: 260.546

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.