MMsINC Database Search


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

MMsINC code: MMs01615679

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O1c2cc(ccc2OC1)C1(NC(=O)N(CC(=O)N2CCCCC2)C1=O)C

InChI:

InChI=1/C18H21N3O5/c1-18(12-5-6-13-14(9-12)26-11-25-13)16(23)21(17(24)19-18)10-15(22)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,19,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1989 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -2.90543	SlogP: 1.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0658641	Sterimol/B1: 2.01591	Sterimol/B2: 3.59939	Sterimol/B3: 4.73489
Sterimol/B4: 6.86879	Sterimol/L: 18.4216

Surface and Volume Properties
Accessible surface: 589.77	Positive charged surface: 402.588	Negative charged surface: 187.182	Volume: 324.125
Hydrophobic surface: 411.155	Hydrophilic surface: 178.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.