MMsINC Database Search


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

MMsINC code: MMs01066833

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(NC1CCCCCC1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C17H21N3O/c21-17(18-14-10-6-1-2-7-11-14)16-12-15(19-20-16)13-8-4-3-5-9-13/h3-5,8-9,12,14H,1-2,6-7,10-11H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4463 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -4.50151	SlogP: 3.5293	Reactive groups: 0

Topological Properties
Globularity: 0.028181	Sterimol/B1: 3.14882	Sterimol/B2: 3.18284	Sterimol/B3: 3.57547
Sterimol/B4: 3.99884	Sterimol/L: 18.249

Surface and Volume Properties
Accessible surface: 548.062	Positive charged surface: 347.081	Negative charged surface: 200.981	Volume: 287.625
Hydrophobic surface: 446.985	Hydrophilic surface: 101.077

Pharmacophoric Properties
Hydrogen bond donors: 3	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.