MMsINC Database Search


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

MMsINC code: MMs02090296

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CCCCC1C

InChI:

InChI=1/C15H19N3O/c1-11-6-4-5-9-18(11)15(19)17-14-10-16-13-8-3-2-7-12(13)14/h2-3,7-8,10-11,16H,4-6,9H2,1H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8186 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -2.69346	SlogP: 3.5742	Reactive groups: 0

Topological Properties
Globularity: 0.034392	Sterimol/B1: 2.05689	Sterimol/B2: 2.69416	Sterimol/B3: 3.39438
Sterimol/B4: 6.75284	Sterimol/L: 14.77

Surface and Volume Properties
Accessible surface: 487.033	Positive charged surface: 333.206	Negative charged surface: 147.348	Volume: 258.625
Hydrophobic surface: 405.335	Hydrophilic surface: 81.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.