MMsINC Database Search


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

MMsINC code: MMs00266987

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1ccccc1C)cccc2

InChI:

InChI=1/C21H22N2O3/c1-3-4-13-23-17-12-8-6-10-15(17)19(24)18(21(23)26)20(25)22-16-11-7-5-9-14(16)2/h5-12,24H,3-4,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4594 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.99397	SlogP: 4.04952	Reactive groups: 0

Topological Properties
Globularity: 0.0297742	Sterimol/B1: 2.16505	Sterimol/B2: 2.5371	Sterimol/B3: 4.01456
Sterimol/B4: 9.29266	Sterimol/L: 17.1179

Surface and Volume Properties
Accessible surface: 612.992	Positive charged surface: 375.115	Negative charged surface: 237.877	Volume: 342.875
Hydrophobic surface: 509.761	Hydrophilic surface: 103.231

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.