MMsINC Database Search


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

MMsINC code: MMs03265674

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(n1)c(cc1c2cccc1)C(C)C

InChI:

InChI=1/C21H20N2O/c1-13(2)18-12-15-6-4-5-7-17(15)19-20(18)23-21(22-19)14-8-10-16(24-3)11-9-14/h4-13H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7969 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -7.60941	SlogP: 5.5151	Reactive groups: 0

Topological Properties
Globularity: 0.0279056	Sterimol/B1: 2.37271	Sterimol/B2: 2.56934	Sterimol/B3: 4.87648
Sterimol/B4: 9.44508	Sterimol/L: 16.9226

Surface and Volume Properties
Accessible surface: 586.581	Positive charged surface: 370.905	Negative charged surface: 204.605	Volume: 324
Hydrophobic surface: 516.128	Hydrophilic surface: 70.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.