MMsINC Database Search


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

MMsINC code: MMs02696899

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(CC)c1ccccc1Nc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C18H21N3O/c1-4-22-17-12-8-6-10-15(17)20-18-19-14-9-5-7-11-16(14)21(18)13(2)3/h5-13H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7342 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.95266	SlogP: 4.855	Reactive groups: 0

Topological Properties
Globularity: 0.0466488	Sterimol/B1: 3.14279	Sterimol/B2: 3.32697	Sterimol/B3: 4.08956
Sterimol/B4: 7.88595	Sterimol/L: 15.5291

Surface and Volume Properties
Accessible surface: 557.292	Positive charged surface: 352.542	Negative charged surface: 204.75	Volume: 302.25
Hydrophobic surface: 477.444	Hydrophilic surface: 79.848

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