MMsINC Database Search


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

MMsINC code: MMs00191364

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)\C=C\c3occc3)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C23H20N2O3/c1-14-11-16(3)22-20(12-14)25-23(28-22)17-7-6-15(2)19(13-17)24-21(26)9-8-18-5-4-10-27-18/h4-13H,1-3H3,(H,24,26)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9156 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.72279	SlogP: 5.66496	Reactive groups: 0

Topological Properties
Globularity: 0.00884105	Sterimol/B1: 2.36335	Sterimol/B2: 2.58861	Sterimol/B3: 2.73259
Sterimol/B4: 10.5798	Sterimol/L: 19.2924

Surface and Volume Properties
Accessible surface: 686.52	Positive charged surface: 387.496	Negative charged surface: 299.024	Volume: 364.375
Hydrophobic surface: 609.711	Hydrophilic surface: 76.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.