MMsINC Database Search


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MMsINC code: MMs02587892

Type: Neutral
Formula: C₂₄H₂₄N₄

SMILES:

n1c2nc3c(nc2n(CCC=2CCCCC=2)c1-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C24H24N4/c1-17-11-13-19(14-12-17)23-27-22-24(26-21-10-6-5-9-20(21)25-22)28(23)16-15-18-7-3-2-4-8-18/h5-7,9-14H,2-4,8,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.413 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -8.59884	SlogP: 6.11182	Reactive groups: 0

Topological Properties
Globularity: 0.0281441	Sterimol/B1: 2.86066	Sterimol/B2: 2.97162	Sterimol/B3: 3.08091
Sterimol/B4: 10.9734	Sterimol/L: 16.6768

Surface and Volume Properties
Accessible surface: 648.394	Positive charged surface: 416.946	Negative charged surface: 231.448	Volume: 373.875
Hydrophobic surface: 575.484	Hydrophilic surface: 72.91

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: 0

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Ions/Tautomers related molecules: no related molecules available.