MMsINC Database Search


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

MMsINC code: MMs01556728

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1Nc1ccccc1)CC(=O)NC(C)C

InChI:

InChI=1/C18H20N2O3/c1-13(2)19-17(21)12-23-18(22)15-10-6-7-11-16(15)20-14-8-4-3-5-9-14/h3-11,13,20H,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9658 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.21392	SlogP: 3.1116	Reactive groups: 0

Topological Properties
Globularity: 0.0831079	Sterimol/B1: 2.79962	Sterimol/B2: 5.03957	Sterimol/B3: 5.65849
Sterimol/B4: 6.41023	Sterimol/L: 15.5412

Surface and Volume Properties
Accessible surface: 598.386	Positive charged surface: 379.626	Negative charged surface: 218.761	Volume: 310.375
Hydrophobic surface: 473.831	Hydrophilic surface: 124.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.