MMsINC Database Search


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

MMsINC code: MMs02708044

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1cc(N(CC)CC)ccc1\C=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C21H24N2O2/c1-5-23(6-2)16-12-11-15(20(14-16)25-4)13-18-17-9-7-8-10-19(17)22(3)21(18)24/h7-14H,5-6H2,1-4H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.048 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.5189	SlogP: 4.0584	Reactive groups: 0

Topological Properties
Globularity: 0.0811932	Sterimol/B1: 2.09814	Sterimol/B2: 2.72196	Sterimol/B3: 5.9937
Sterimol/B4: 8.36177	Sterimol/L: 16.615

Surface and Volume Properties
Accessible surface: 613.231	Positive charged surface: 446.483	Negative charged surface: 166.748	Volume: 346.125
Hydrophobic surface: 527.962	Hydrophilic surface: 85.269

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.