MMsINC Database Search


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

MMsINC code: MMs01074781

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H18N2O/c1-2-7-20-22-19-11-6-5-10-18(19)21(24)23(20)17-13-12-15-8-3-4-9-16(15)14-17/h3-6,8-14H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4228 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -6.51155	SlogP: 5.3303	Reactive groups: 0

Topological Properties
Globularity: 0.100139	Sterimol/B1: 2.35247	Sterimol/B2: 3.8065	Sterimol/B3: 4.52442
Sterimol/B4: 9.58225	Sterimol/L: 16.3462

Surface and Volume Properties
Accessible surface: 574.811	Positive charged surface: 341.247	Negative charged surface: 223.565	Volume: 314.75
Hydrophobic surface: 512.804	Hydrophilic surface: 62.007

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.