MMsINC Database Search


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

MMsINC code: MMs02991283

Type: Neutral
Formula: C₂₄H₁₉NO

SMILES:

Oc1cc2c(cc1)cccc2C(\N=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H19NO/c26-21-15-14-19-12-7-13-22(23(19)16-21)24(20-10-5-2-6-11-20)25-17-18-8-3-1-4-9-18/h1-17,24,26H/b25-17+/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.155 kcal/mol

Physical Properties
Molecular Weight: 337.422 g/mol	logS: -6.53749	SlogP: 5.8494	Reactive groups: 0

Topological Properties
Globularity: 0.190009	Sterimol/B1: 4.17267	Sterimol/B2: 4.2856	Sterimol/B3: 4.57707
Sterimol/B4: 7.3191	Sterimol/L: 16.0926

Surface and Volume Properties
Accessible surface: 607.392	Positive charged surface: 328.704	Negative charged surface: 268.371	Volume: 344.5
Hydrophobic surface: 546.363	Hydrophilic surface: 61.029

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.