MMsINC Database Search


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

MMsINC code: MMs00129717

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C1CCCCC1)C1CC1)cc(cc2)C

InChI:

InChI=1/C21H26N2O2/c1-14-7-10-19-16(11-14)12-17(20(24)22-19)13-23(18-8-9-18)21(25)15-5-3-2-4-6-15/h7,10-12,15,18H,2-6,8-9,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.723 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.17218	SlogP: 3.90182	Reactive groups: 0

Topological Properties
Globularity: 0.0858028	Sterimol/B1: 2.2144	Sterimol/B2: 3.84059	Sterimol/B3: 4.01954
Sterimol/B4: 7.72423	Sterimol/L: 16.1649

Surface and Volume Properties
Accessible surface: 586.102	Positive charged surface: 404.189	Negative charged surface: 181.912	Volume: 340.75
Hydrophobic surface: 485.171	Hydrophilic surface: 100.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.