MMsINC Database Search


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

MMsINC code: MMs02006825

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc2nc(O)c(cc2cc1)CCNC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H22N2O3/c1-13-4-5-16(10-14(13)2)20(24)22-9-8-17-11-15-6-7-18(26-3)12-19(15)23-21(17)25/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2276 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.89645	SlogP: 3.53831	Reactive groups: 0

Topological Properties
Globularity: 0.0407584	Sterimol/B1: 3.10423	Sterimol/B2: 3.38837	Sterimol/B3: 5.15269
Sterimol/B4: 5.17084	Sterimol/L: 21.7612

Surface and Volume Properties
Accessible surface: 639.656	Positive charged surface: 399.64	Negative charged surface: 234.826	Volume: 345.75
Hydrophobic surface: 517.481	Hydrophilic surface: 122.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.