MMsINC Database Search


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MMsINC code: MMs02613496

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(cc(nc1C)N(Cc1ccccc1)C)-c1ncccc1

InChI:

InChI=1/C18H18N4/c1-14-20-17(16-10-6-7-11-19-16)12-18(21-14)22(2)13-15-8-4-3-5-9-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6186 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.39244	SlogP: 3.74982	Reactive groups: 0

Topological Properties
Globularity: 0.117695	Sterimol/B1: 1.969	Sterimol/B2: 2.97444	Sterimol/B3: 5.25033
Sterimol/B4: 8.15714	Sterimol/L: 15.2763

Surface and Volume Properties
Accessible surface: 553.867	Positive charged surface: 369.903	Negative charged surface: 183.964	Volume: 298.625
Hydrophobic surface: 502.12	Hydrophilic surface: 51.747

Pharmacophoric Properties
Hydrogen bond donors: 0	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.