MMsINC Database Search


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

MMsINC code: MMs00087107

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C21H20N2O3/c1-25-17-11-12-18(19(14-17)26-2)21(24)23(20-10-6-7-13-22-20)15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.82 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.17066	SlogP: 4.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0648408	Sterimol/B1: 2.39726	Sterimol/B2: 3.46692	Sterimol/B3: 3.81596
Sterimol/B4: 8.60899	Sterimol/L: 14.6876

Surface and Volume Properties
Accessible surface: 595.331	Positive charged surface: 414.551	Negative charged surface: 180.78	Volume: 338.25
Hydrophobic surface: 551.764	Hydrophilic surface: 43.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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.