MMsINC Database Search


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

MMsINC code: MMs02005374

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1c2c(N(CC(=O)Nc3cc(ccc3C)C)C1=O)cccc2

InChI:

InChI=1/C18H16N2O3/c1-11-7-8-12(2)14(9-11)19-16(21)10-20-15-6-4-3-5-13(15)17(22)18(20)23/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.394 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.56555	SlogP: 2.47144	Reactive groups: 0

Topological Properties
Globularity: 0.12616	Sterimol/B1: 1.98911	Sterimol/B2: 3.44081	Sterimol/B3: 5.38066
Sterimol/B4: 7.70277	Sterimol/L: 14.4528

Surface and Volume Properties
Accessible surface: 552.062	Positive charged surface: 307.652	Negative charged surface: 244.409	Volume: 294.125
Hydrophobic surface: 430.738	Hydrophilic surface: 121.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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.