MMsINC Database Search


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

MMsINC code: MMs00267127

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

OC(CNc1ccccc1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H20N2O/c24-17(14-22-16-8-2-1-3-9-16)15-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h1-13,17,22,24H,14-15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2966 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.80373	SlogP: 4.5339	Reactive groups: 0

Topological Properties
Globularity: 0.0594394	Sterimol/B1: 3.56298	Sterimol/B2: 4.02137	Sterimol/B3: 5.95531
Sterimol/B4: 5.96003	Sterimol/L: 16.8604

Surface and Volume Properties
Accessible surface: 586.657	Positive charged surface: 325.199	Negative charged surface: 249.002	Volume: 324.375
Hydrophobic surface: 543.844	Hydrophilic surface: 42.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.