MMsINC Database Search


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

MMsINC code: MMs00175019

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(NC(=O)C)cc1)C(C)C

InChI:

InChI=1/C16H21N3O3/c1-10(2)19-9-12(8-15(19)21)16(22)18-14-6-4-13(5-7-14)17-11(3)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,20)(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6456 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.30466	SlogP: 1.8404	Reactive groups: 0

Topological Properties
Globularity: 0.0363373	Sterimol/B1: 2.50293	Sterimol/B2: 3.52273	Sterimol/B3: 4.16072
Sterimol/B4: 4.57544	Sterimol/L: 18.557

Surface and Volume Properties
Accessible surface: 572.541	Positive charged surface: 376.42	Negative charged surface: 196.121	Volume: 294.25
Hydrophobic surface: 418.011	Hydrophilic surface: 154.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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.