MMsINC Database Search


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MMsINC code: MMs02613514

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N(CC)CC)-c1ncccc1

InChI:

InChI=1/C19H20N4/c1-3-23(4-2)18-14-17(16-12-8-9-13-20-16)21-19(22-18)15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3251 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.97233	SlogP: 4.0518	Reactive groups: 0

Topological Properties
Globularity: 0.051086	Sterimol/B1: 2.09592	Sterimol/B2: 2.1598	Sterimol/B3: 4.49394
Sterimol/B4: 10.429	Sterimol/L: 14.6707

Surface and Volume Properties
Accessible surface: 573.42	Positive charged surface: 372.004	Negative charged surface: 195.794	Volume: 316.375
Hydrophobic surface: 471.338	Hydrophilic surface: 102.082

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.