MMsINC Database Search


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MMsINC code: MMs01730101

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1cccc(CNc2nc3c(n2CC)cccc3)c1O

InChI:

InChI=1/C17H19N3O2/c1-3-20-14-9-5-4-8-13(14)19-17(20)18-11-12-7-6-10-15(22-2)16(12)21/h4-10,21H,3,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.223 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.88033	SlogP: 3.9153	Reactive groups: 0

Topological Properties
Globularity: 0.070889	Sterimol/B1: 2.45309	Sterimol/B2: 3.83108	Sterimol/B3: 4.01162
Sterimol/B4: 7.27964	Sterimol/L: 16.8002

Surface and Volume Properties
Accessible surface: 561.12	Positive charged surface: 383.908	Negative charged surface: 177.212	Volume: 294.875
Hydrophobic surface: 454.878	Hydrophilic surface: 106.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.