MMsINC Database Search


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

MMsINC code: MMs02696888

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(C(C)C)c1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C17H19N3/c1-12(2)20-16-10-5-4-9-15(16)19-17(20)18-14-8-6-7-13(3)11-14/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4464 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -5.04899	SlogP: 4.76472	Reactive groups: 0

Topological Properties
Globularity: 0.0764718	Sterimol/B1: 3.18145	Sterimol/B2: 3.69299	Sterimol/B3: 4.01178
Sterimol/B4: 7.40436	Sterimol/L: 13.7108

Surface and Volume Properties
Accessible surface: 517.107	Positive charged surface: 311.262	Negative charged surface: 205.845	Volume: 279
Hydrophobic surface: 457.698	Hydrophilic surface: 59.409

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