MMsINC Database Search


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

MMsINC code: MMs03883963

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1c(ccc1CNCc1ccncc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H20N2O3/c1-2-24-20(23)17-5-3-16(4-6-17)19-8-7-18(25-19)14-22-13-15-9-11-21-12-10-15/h3-12,22H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4198 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.49083	SlogP: 4.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0422008	Sterimol/B1: 3.119	Sterimol/B2: 4.84317	Sterimol/B3: 5.03334
Sterimol/B4: 5.09893	Sterimol/L: 20.9384

Surface and Volume Properties
Accessible surface: 655.891	Positive charged surface: 446.629	Negative charged surface: 209.261	Volume: 335.125
Hydrophobic surface: 542.497	Hydrophilic surface: 113.394

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

MMs03883964
PUBCHEM-ZINC06870159