MMsINC Database Search


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

MMsINC code: MMs03412725

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(=O)[O-])CCC

InChI:

InChI=1/C16H21N3O3/c1-5-6-10-7-11(14(20)21)12(17-8-10)13-18-15(22)16(4,19-13)9(2)3/h7-9H,5-6H2,1-4H3,(H,20,21)(H,18,19,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3288 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.53543	SlogP: 0.68867	Reactive groups: 0

Topological Properties
Globularity: 0.0522176	Sterimol/B1: 3.46632	Sterimol/B2: 3.54477	Sterimol/B3: 4.60486
Sterimol/B4: 5.00736	Sterimol/L: 16.5754

Surface and Volume Properties
Accessible surface: 548.137	Positive charged surface: 341.587	Negative charged surface: 206.55	Volume: 293.125
Hydrophobic surface: 330.607	Hydrophilic surface: 217.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03412724
PUBCHEM-ZINC05844449