MMsINC Database Search


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

MMsINC code: MMs02689180

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O(Cc1ccccc1)c1ccccc1C(Nc1ccccc1)C#N

InChI:

InChI=1/C21H18N2O/c22-15-20(23-18-11-5-2-6-12-18)19-13-7-8-14-21(19)24-16-17-9-3-1-4-10-17/h1-14,20,23H,16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.601 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.14489	SlogP: 5.30428	Reactive groups: 0

Topological Properties
Globularity: 0.088536	Sterimol/B1: 2.59848	Sterimol/B2: 3.74241	Sterimol/B3: 5.13665
Sterimol/B4: 9.56505	Sterimol/L: 14.7826

Surface and Volume Properties
Accessible surface: 604.443	Positive charged surface: 316.513	Negative charged surface: 287.93	Volume: 322.375
Hydrophobic surface: 533.394	Hydrophilic surface: 71.049

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.