MMsINC Database Search


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

MMsINC code: MMs00734168

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCCn1c2cc(C)c(cc2nc1)C)c1ccccc1C(=O)CC

InChI:

InChI=1/C21H24N2O2/c1-4-20(24)17-8-5-6-9-21(17)25-11-7-10-23-14-22-18-12-15(2)16(3)13-19(18)23/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4408 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.20696	SlogP: 4.98134	Reactive groups: 0

Topological Properties
Globularity: 0.0976522	Sterimol/B1: 2.19814	Sterimol/B2: 3.81609	Sterimol/B3: 5.52118
Sterimol/B4: 8.63644	Sterimol/L: 17.4277

Surface and Volume Properties
Accessible surface: 638.266	Positive charged surface: 429.962	Negative charged surface: 208.304	Volume: 346.25
Hydrophobic surface: 563.006	Hydrophilic surface: 75.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.