MMsINC Database Search


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

MMsINC code: MMs00709897

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)C(C)(C)C)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H24N2O3/c1-5-23-16(21)15(20-17(22)18(2,3)4)10-12-11-19-14-9-7-6-8-13(12)14/h6-9,11,15,19H,5,10H2,1-4H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5357 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.23043	SlogP: 2.80437	Reactive groups: 0

Topological Properties
Globularity: 0.174724	Sterimol/B1: 2.23511	Sterimol/B2: 3.75917	Sterimol/B3: 4.20681
Sterimol/B4: 11.4855	Sterimol/L: 13.3246

Surface and Volume Properties
Accessible surface: 585.379	Positive charged surface: 382.214	Negative charged surface: 198.983	Volume: 321.375
Hydrophobic surface: 431.228	Hydrophilic surface: 154.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.