MMsINC Database Search


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MMsINC code: MMs02613505

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(cc(nc1C)NC(C)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C18H18N4/c1-13(15-8-4-3-5-9-15)20-18-12-17(21-14(2)22-18)16-10-6-7-11-19-16/h3-13H,1-2H3,(H,20,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4782 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.5887	SlogP: 4.11562	Reactive groups: 0

Topological Properties
Globularity: 0.054924	Sterimol/B1: 2.079	Sterimol/B2: 2.92198	Sterimol/B3: 4.31991
Sterimol/B4: 9.51649	Sterimol/L: 16.5138

Surface and Volume Properties
Accessible surface: 568.045	Positive charged surface: 354.515	Negative charged surface: 213.529	Volume: 297.75
Hydrophobic surface: 481.597	Hydrophilic surface: 86.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.