MMsINC Database Search


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

MMsINC code: MMs01948934

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C1N=C/2N(CC\C\2=C/c2ccc(cc2)C(C)C)c2c1cccc2

InChI:

InChI=1/C21H20N2O/c1-14(2)16-9-7-15(8-10-16)13-17-11-12-23-19-6-4-3-5-18(19)21(24)22-20(17)23/h3-10,13-14H,11-12H2,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2949 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.90389	SlogP: 4.656	Reactive groups: 0

Topological Properties
Globularity: 0.0274591	Sterimol/B1: 2.48412	Sterimol/B2: 4.11729	Sterimol/B3: 4.42535
Sterimol/B4: 4.48628	Sterimol/L: 18.7415

Surface and Volume Properties
Accessible surface: 576.677	Positive charged surface: 357.73	Negative charged surface: 218.948	Volume: 320.25
Hydrophobic surface: 460.006	Hydrophilic surface: 116.671

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.