MMsINC Database Search


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MMsINC code: MMs02815794

Type: Neutral
Formula: C₁₄H₂₀N₄

SMILES:

n1c(N)c2c(nc1N(CCC)CCC)cccc2

InChI:

InChI=1/C14H20N4/c1-3-9-18(10-4-2)14-16-12-8-6-5-7-11(12)13(15)17-14/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3435 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -3.75367	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.0699405	Sterimol/B1: 2.13455	Sterimol/B2: 2.61446	Sterimol/B3: 3.48628
Sterimol/B4: 8.7063	Sterimol/L: 13.4479

Surface and Volume Properties
Accessible surface: 507.738	Positive charged surface: 355.661	Negative charged surface: 146.767	Volume: 258.375
Hydrophobic surface: 367.074	Hydrophilic surface: 140.664

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.