MMsINC Database Search


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

MMsINC code: MMs00972125

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

OC1N(CCC)C(=O)c2c1ccc(c2)C(=O)NC1CCCCCC1

InChI:

InChI=1/C19H26N2O3/c1-2-11-21-18(23)15-10-9-13(12-16(15)19(21)24)17(22)20-14-7-5-3-4-6-8-14/h9-10,12,14,18,23H,2-8,11H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4223 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -3.88708	SlogP: 3.0914	Reactive groups: 0

Topological Properties
Globularity: 0.0288959	Sterimol/B1: 2.93571	Sterimol/B2: 2.9744	Sterimol/B3: 3.63695
Sterimol/B4: 5.77753	Sterimol/L: 19.5038

Surface and Volume Properties
Accessible surface: 604.362	Positive charged surface: 416.364	Negative charged surface: 187.998	Volume: 327.5
Hydrophobic surface: 466.252	Hydrophilic surface: 138.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.