MMsINC Database Search


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MMsINC code: MMs02701090

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(ncnc2NCC2CCCCC2)c2c1cccc2

InChI:

InChI=1/C17H20N4/c1-2-6-12(7-3-1)10-18-17-16-15(19-11-20-17)13-8-4-5-9-14(13)21-16/h4-5,8-9,11-12,21H,1-3,6-7,10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.759 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.67521	SlogP: 4.1033	Reactive groups: 0

Topological Properties
Globularity: 0.0283885	Sterimol/B1: 3.14231	Sterimol/B2: 3.16552	Sterimol/B3: 3.88183
Sterimol/B4: 6.34929	Sterimol/L: 16.7806

Surface and Volume Properties
Accessible surface: 539.977	Positive charged surface: 380.236	Negative charged surface: 153.898	Volume: 285.625
Hydrophobic surface: 443.151	Hydrophilic surface: 96.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.