MMsINC Database Search


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

MMsINC code: MMs01354737

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(N1CCCCC1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H23N3O2/c1-13(22)20-17(18(23)21-9-5-2-6-10-21)11-14-12-19-16-8-4-3-7-15(14)16/h3-4,7-8,12,17,19H,2,5-6,9-11H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9657 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.71047	SlogP: 2.22757	Reactive groups: 0

Topological Properties
Globularity: 0.0555029	Sterimol/B1: 2.23856	Sterimol/B2: 2.68163	Sterimol/B3: 3.87235
Sterimol/B4: 8.40151	Sterimol/L: 15.5914

Surface and Volume Properties
Accessible surface: 538.323	Positive charged surface: 364.267	Negative charged surface: 171.137	Volume: 309.25
Hydrophobic surface: 435.121	Hydrophilic surface: 103.202

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.