MMsINC Database Search


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MMsINC code: MMs02819177

Type: Neutral
Formula: C₁₅H₂₀N₄

SMILES:

n1c(C)c(CCCCc2ccccc2)c(nc1N)N

InChI:

InChI=1/C15H20N4/c1-11-13(14(16)19-15(17)18-11)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.07735 kcal/mol

Physical Properties
Molecular Weight: 256.353 g/mol	logS: -4.16418	SlogP: 2.51476	Reactive groups: 0

Topological Properties
Globularity: 0.0378825	Sterimol/B1: 2.21085	Sterimol/B2: 2.61969	Sterimol/B3: 3.56213
Sterimol/B4: 7.06692	Sterimol/L: 17.1416

Surface and Volume Properties
Accessible surface: 523.857	Positive charged surface: 353.801	Negative charged surface: 170.056	Volume: 267.25
Hydrophobic surface: 356.645	Hydrophilic surface: 167.212

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.