MMsINC Database Search


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MMsINC code: MMs03943371

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2n(nc(c2c(cc1C)C)C)C(C)c1ccccc1

InChI:

InChI=1/C17H19N3/c1-11-10-12(2)18-17-16(11)13(3)19-20(17)14(4)15-8-6-5-7-9-15/h5-10,14H,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2141 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.73634	SlogP: 4.06136	Reactive groups: 0

Topological Properties
Globularity: 0.15995	Sterimol/B1: 3.07881	Sterimol/B2: 3.86773	Sterimol/B3: 5.37501
Sterimol/B4: 7.03552	Sterimol/L: 13.5014

Surface and Volume Properties
Accessible surface: 528.821	Positive charged surface: 331.469	Negative charged surface: 191.295	Volume: 281.375
Hydrophobic surface: 502	Hydrophilic surface: 26.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.