MMsINC Database Search


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

MMsINC code: MMs00258171

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)CCCC)C1=O)cccc2

InChI:

InChI=1/C20H19NO3/c1-2-3-6-14-9-11-16(12-10-14)21-19(22)17-13-15-7-4-5-8-18(15)24-20(17)23/h4-5,7-13H,2-3,6H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1322 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -6.7966	SlogP: 3.97027	Reactive groups: 0

Topological Properties
Globularity: 0.0223495	Sterimol/B1: 2.49901	Sterimol/B2: 2.83458	Sterimol/B3: 4.44186
Sterimol/B4: 5.6197	Sterimol/L: 20.5747

Surface and Volume Properties
Accessible surface: 597.426	Positive charged surface: 357.748	Negative charged surface: 239.678	Volume: 315.75
Hydrophobic surface: 485.837	Hydrophilic surface: 111.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.