MMsINC Database Search


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MMsINC code: MMs01740245

Type: Neutral
Formula: C₁₅H₂₂N₄

SMILES:

n1ccccc1CCn1nc(CCC)c(CC)c1N

InChI:

InChI=1/C15H22N4/c1-3-7-14-13(4-2)15(16)19(18-14)11-9-12-8-5-6-10-17-12/h5-6,8,10H,3-4,7,9,11,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3794 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -2.17729	SlogP: 2.88421	Reactive groups: 0

Topological Properties
Globularity: 0.0480327	Sterimol/B1: 2.21778	Sterimol/B2: 3.08921	Sterimol/B3: 3.23412
Sterimol/B4: 7.28619	Sterimol/L: 16.3734

Surface and Volume Properties
Accessible surface: 538.416	Positive charged surface: 393.239	Negative charged surface: 145.177	Volume: 278.5
Hydrophobic surface: 433.106	Hydrophilic surface: 105.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.