MMsINC Database Search


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MMsINC code: MMs02641151

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(NCCN(C)C)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C15H20N4O/c1-10-11(2)18-14-9-12(5-6-13(14)17-10)15(20)16-7-8-19(3)4/h5-6,9H,7-8H2,1-4H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9884 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -1.35488	SlogP: 1.53804	Reactive groups: 0

Topological Properties
Globularity: 0.0161171	Sterimol/B1: 2.95879	Sterimol/B2: 3.01968	Sterimol/B3: 3.07108
Sterimol/B4: 5.21454	Sterimol/L: 18.0071

Surface and Volume Properties
Accessible surface: 545.558	Positive charged surface: 402.185	Negative charged surface: 143.373	Volume: 276.375
Hydrophobic surface: 462.973	Hydrophilic surface: 82.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02641152
PUBCHEM-ZINC00217453