MMsINC Database Search


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

MMsINC code: MMs01958437

Type: Neutral
Formula: C₂₃H₁₄N₂O₂

SMILES:

o1c(ccc1C)-c1c2c3c(n4c2c(nc1)-c1c(cccc1)C4=O)cccc3

InChI:

InChI=1/C23H14N2O2/c1-13-10-11-19(27-13)17-12-24-21-14-6-2-3-7-15(14)23(26)25-18-9-5-4-8-16(18)20(17)22(21)25/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5243 kcal/mol

Physical Properties
Molecular Weight: 350.377 g/mol	logS: -7.36944	SlogP: 5.42682	Reactive groups: 0

Topological Properties
Globularity: 0.0228421	Sterimol/B1: 2.32117	Sterimol/B2: 4.19497	Sterimol/B3: 4.26932
Sterimol/B4: 7.3368	Sterimol/L: 16.6686

Surface and Volume Properties
Accessible surface: 567.329	Positive charged surface: 300.888	Negative charged surface: 248.747	Volume: 329.5
Hydrophobic surface: 512.596	Hydrophilic surface: 54.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.