MMsINC Database Search


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

MMsINC code: MMs00634414

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(=O)C)c1cc(ccc1)C

InChI:

InChI=1/C20H20N2O3/c1-13-4-3-5-18(10-13)22-12-16(11-19(22)24)20(25)21-17-8-6-15(7-9-17)14(2)23/h3-10,16H,11-12H2,1-2H3,(H,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9803 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.05084	SlogP: 3.18922	Reactive groups: 0

Topological Properties
Globularity: 0.022416	Sterimol/B1: 2.32978	Sterimol/B2: 3.65608	Sterimol/B3: 4.35163
Sterimol/B4: 5.50963	Sterimol/L: 19.884

Surface and Volume Properties
Accessible surface: 605.947	Positive charged surface: 355.745	Negative charged surface: 250.203	Volume: 326
Hydrophobic surface: 493.916	Hydrophilic surface: 112.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.