MMsINC Database Search


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

MMsINC code: MMs03397048

Type: Neutral
Formula: C₁₆H₂₂N₂

SMILES:

[nH]1c(CC2=NC(=C)C(C)=C2C)c(C)c(CC)c1C

InChI:

InChI=1/C16H22N2/c1-7-14-11(4)16(18-13(14)6)8-15-10(3)9(2)12(5)17-15/h18H,5,7-8H2,1-4,6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9013 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -2.84206	SlogP: 4.04108	Reactive groups: 1

Topological Properties
Globularity: 0.152718	Sterimol/B1: 2.89419	Sterimol/B2: 3.38678	Sterimol/B3: 5.11296
Sterimol/B4: 5.51348	Sterimol/L: 14.3701

Surface and Volume Properties
Accessible surface: 515.71	Positive charged surface: 345.832	Negative charged surface: 169.878	Volume: 274.125
Hydrophobic surface: 418.976	Hydrophilic surface: 96.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03397050
PUBCHEM-ZINC05817783