MMsINC Database Search


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

MMsINC code: MMs00368703

Type: Neutral
Formula: C₂₄H₂₈N₂

SMILES:

n1(c(C)c(cc1C)\C=N\c1ccc(cc1)C(C)C)-c1cc(cc(c1)C)C

InChI:

InChI=1/C24H28N2/c1-16(2)21-7-9-23(10-8-21)25-15-22-14-19(5)26(20(22)6)24-12-17(3)11-18(4)13-24/h7-16H,1-6H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4435 kcal/mol

Physical Properties
Molecular Weight: 344.502 g/mol	logS: -6.54969	SlogP: 6.58498	Reactive groups: 0

Topological Properties
Globularity: 0.0544495	Sterimol/B1: 2.35932	Sterimol/B2: 2.56634	Sterimol/B3: 5.71215
Sterimol/B4: 8.34497	Sterimol/L: 19.3315

Surface and Volume Properties
Accessible surface: 682.885	Positive charged surface: 437.644	Negative charged surface: 245.241	Volume: 381.125
Hydrophobic surface: 620.365	Hydrophilic surface: 62.52

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.