MMsINC Database Search


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

MMsINC code: MMs01499935

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O=C1N(C2CCCC2)C(=O)N(CC(=O)NC(C)c2ccccc2)C1=O

InChI:

InChI=1/C18H21N3O4/c1-12(13-7-3-2-4-8-13)19-15(22)11-20-16(23)17(24)21(18(20)25)14-9-5-6-10-14/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7455 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.53941	SlogP: 1.6927	Reactive groups: 0

Topological Properties
Globularity: 0.0682895	Sterimol/B1: 2.21934	Sterimol/B2: 3.65338	Sterimol/B3: 5.23965
Sterimol/B4: 5.72367	Sterimol/L: 18.2532

Surface and Volume Properties
Accessible surface: 601.289	Positive charged surface: 365.462	Negative charged surface: 235.826	Volume: 324.5
Hydrophobic surface: 444.469	Hydrophilic surface: 156.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.