MMsINC Database Search


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

MMsINC code: MMs01729090

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

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

InChI:

InChI=1/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2779 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -3.38464	SlogP: 0.99117	Reactive groups: 0

Topological Properties
Globularity: 0.0778254	Sterimol/B1: 2.40344	Sterimol/B2: 3.73611	Sterimol/B3: 4.78961
Sterimol/B4: 5.83187	Sterimol/L: 15.4023

Surface and Volume Properties
Accessible surface: 538.321	Positive charged surface: 313.806	Negative charged surface: 219.779	Volume: 284.625
Hydrophobic surface: 356.62	Hydrophilic surface: 181.701

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

Parent related molecule:

MMs01729089
IBS-ZINC00056769