MMsINC Database Search


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MMsINC code: MMs01860860

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1n(c2nc3c(nc2c1-c1ccccc1)cccc3)CCCCCC

InChI:

InChI=1/C21H22N4/c1-2-3-4-10-15-25-21-20(19(24-25)16-11-6-5-7-12-16)22-17-13-8-9-14-18(17)23-21/h5-9,11-14H,2-4,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9832 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -6.53649	SlogP: 5.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0599792	Sterimol/B1: 2.31016	Sterimol/B2: 4.80817	Sterimol/B3: 5.92701
Sterimol/B4: 8.31817	Sterimol/L: 17.0931

Surface and Volume Properties
Accessible surface: 647.794	Positive charged surface: 429.504	Negative charged surface: 218.29	Volume: 342
Hydrophobic surface: 573.203	Hydrophilic surface: 74.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.