MMsINC Database Search


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MMsINC code: MMs02613532

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NC1CC1)-c1ncccc1

InChI:

InChI=1/C18H16N4/c1-2-6-13(7-3-1)18-21-16(15-8-4-5-11-19-15)12-17(22-18)20-14-9-10-14/h1-8,11-12,14H,9-10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9855 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.73934	SlogP: 3.7799	Reactive groups: 0

Topological Properties
Globularity: 0.0187498	Sterimol/B1: 2.72063	Sterimol/B2: 2.91954	Sterimol/B3: 4.56752
Sterimol/B4: 8.61226	Sterimol/L: 14.4352

Surface and Volume Properties
Accessible surface: 557.624	Positive charged surface: 337.416	Negative charged surface: 214.673	Volume: 289.875
Hydrophobic surface: 448.871	Hydrophilic surface: 108.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.