MMsINC Database Search


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

MMsINC code: MMs02006837

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc2nc(O)c(cc2cc1)CCNC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1273 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.42253	SlogP: 3.22989	Reactive groups: 0

Topological Properties
Globularity: 0.0450315	Sterimol/B1: 2.30485	Sterimol/B2: 3.4147	Sterimol/B3: 4.36463
Sterimol/B4: 5.48662	Sterimol/L: 21.3472

Surface and Volume Properties
Accessible surface: 618.01	Positive charged surface: 384.22	Negative charged surface: 228.838	Volume: 330
Hydrophobic surface: 492.941	Hydrophilic surface: 125.069

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.