MMsINC Database Search


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

MMsINC code: MMs02700566

Type: Ionized
Formula: C₁₆H₂₂N₃O₃-

SMILES:

O=C([O-])C(NC(=O)N1CCN(CC1)c1cccc(C)c1C)C

InChI:

InChI=1/C16H23N3O3/c1-11-5-4-6-14(12(11)2)18-7-9-19(10-8-18)16(22)17-13(3)15(20)21/h4-6,13H,7-10H2,1-3H3,(H,17,22)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0634 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.58682	SlogP: 0.27344	Reactive groups: 0

Topological Properties
Globularity: 0.0678607	Sterimol/B1: 2.81	Sterimol/B2: 3.78548	Sterimol/B3: 4.08161
Sterimol/B4: 5.85707	Sterimol/L: 17.4382

Surface and Volume Properties
Accessible surface: 555.604	Positive charged surface: 360.12	Negative charged surface: 195.484	Volume: 300.5
Hydrophobic surface: 410.251	Hydrophilic surface: 145.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02700565
PUBCHEM-ZINC00537144