MMsINC Database Search


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MMsINC code: MMs00375316

Type: Tautomer
Formula: C₁₈H₂₂N₄

SMILES:

n1c2c(ncc(N)c2C)n(Cc2ccccc2)c1CCCC

InChI:

InChI=1/C18H22N4/c1-3-4-10-16-21-17-13(2)15(19)11-20-18(17)22(16)12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4925 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.55126	SlogP: 3.97919	Reactive groups: 0

Topological Properties
Globularity: 0.117286	Sterimol/B1: 2.49148	Sterimol/B2: 2.94277	Sterimol/B3: 4.55493
Sterimol/B4: 10.0195	Sterimol/L: 14.6928

Surface and Volume Properties
Accessible surface: 564.712	Positive charged surface: 399.697	Negative charged surface: 165.015	Volume: 308.125
Hydrophobic surface: 456.592	Hydrophilic surface: 108.12

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

search links for this molecule:

Parent related molecule:

MMs00375315
ASINEX-ZINC04832088