MMsINC Database Search


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MMsINC code: MMs00361876

Type: Tautomer
Formula: C₁₈H₂₆N₄

SMILES:

n1c2c(n(CCN3CCCCC3)c1N1CCCC1)cccc2

InChI:

InChI=1/C18H26N4/c1-4-10-20(11-5-1)14-15-22-17-9-3-2-8-16(17)19-18(22)21-12-6-7-13-21/h2-3,8-9H,1,4-7,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7091 kcal/mol

Physical Properties
Molecular Weight: 298.434 g/mol	logS: -3.43216	SlogP: 3.3888	Reactive groups: 0

Topological Properties
Globularity: 0.0981802	Sterimol/B1: 2.46894	Sterimol/B2: 3.40126	Sterimol/B3: 3.52592
Sterimol/B4: 10.0329	Sterimol/L: 13.8645

Surface and Volume Properties
Accessible surface: 570.792	Positive charged surface: 436.288	Negative charged surface: 134.504	Volume: 314.5
Hydrophobic surface: 532.5	Hydrophilic surface: 38.292

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00361875
ASINEX-ZINC04701937