MMsINC Database Search


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MMsINC code: MMs01747988

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N1CC(CCC1)C)-c1ncccc1

InChI:

InChI=1/C19H20N4/c1-14-7-6-12-23(13-14)19-15-8-2-3-9-16(15)21-18(22-19)17-10-4-5-11-20-17/h2-5,8-11,14H,6-7,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.087 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.72533	SlogP: 3.9281	Reactive groups: 0

Topological Properties
Globularity: 0.114776	Sterimol/B1: 2.43347	Sterimol/B2: 3.87848	Sterimol/B3: 6.06774
Sterimol/B4: 8.99078	Sterimol/L: 14.3439

Surface and Volume Properties
Accessible surface: 566.037	Positive charged surface: 391.637	Negative charged surface: 170.138	Volume: 310.5
Hydrophobic surface: 496.988	Hydrophilic surface: 69.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.