MMsINC Database Search


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

MMsINC code: MMs02003452

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1NC(=O)C(=O)NCCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3171 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.11321	SlogP: 2.30099	Reactive groups: 0

Topological Properties
Globularity: 0.0267419	Sterimol/B1: 2.00404	Sterimol/B2: 3.45225	Sterimol/B3: 3.68736
Sterimol/B4: 8.93277	Sterimol/L: 18.6878

Surface and Volume Properties
Accessible surface: 602.522	Positive charged surface: 397.347	Negative charged surface: 205.175	Volume: 311
Hydrophobic surface: 504.421	Hydrophilic surface: 98.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.