MMsINC Database Search


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

MMsINC code: MMs01299121

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(CC)c1ccc(\N=C\C=C\2/N(c3c(cccc3)C/2(C)C)C)cc1

InChI:

InChI=1/C21H24N2O/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4/h6-15H,5H2,1-4H3/b20-14-,22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.48 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.79984	SlogP: 5.0991	Reactive groups: 0

Topological Properties
Globularity: 0.0343867	Sterimol/B1: 3.39173	Sterimol/B2: 3.8179	Sterimol/B3: 4.17254
Sterimol/B4: 5.88211	Sterimol/L: 18.8463

Surface and Volume Properties
Accessible surface: 612.773	Positive charged surface: 405.289	Negative charged surface: 207.484	Volume: 340
Hydrophobic surface: 531.269	Hydrophilic surface: 81.504

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.