MMsINC Database Search


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MMsINC code: MMs01853954

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

[nH]1c2c(ncnc2NCCCCC)c2cc(ccc12)C

InChI:

InChI=1/C16H20N4/c1-3-4-5-8-17-16-15-14(18-10-19-16)12-9-11(2)6-7-13(12)20-15/h6-7,9-10,20H,3-5,8H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0684 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -4.53418	SlogP: 4.02162	Reactive groups: 0

Topological Properties
Globularity: 0.0102778	Sterimol/B1: 2.3752	Sterimol/B2: 2.51273	Sterimol/B3: 4.14755
Sterimol/B4: 5.90124	Sterimol/L: 18.9525

Surface and Volume Properties
Accessible surface: 553.422	Positive charged surface: 394.799	Negative charged surface: 152.381	Volume: 279.625
Hydrophobic surface: 427.27	Hydrophilic surface: 126.152

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.