MMsINC Database Search


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MMsINC code: MMs02701547

Type: Neutral
Formula: C₁₉H₂₄N₄

SMILES:

[nH]1c2c(ncnc2NCCC2CCCCC2)c2cc(ccc12)C

InChI:

InChI=1/C19H24N4/c1-13-7-8-16-15(11-13)17-18(23-16)19(22-12-21-17)20-10-9-14-5-3-2-4-6-14/h7-8,11-12,14,23H,2-6,9-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2429 kcal/mol

Physical Properties
Molecular Weight: 308.429 g/mol	logS: -5.9778	SlogP: 4.80182	Reactive groups: 0

Topological Properties
Globularity: 0.0201936	Sterimol/B1: 3.03884	Sterimol/B2: 3.14737	Sterimol/B3: 4.59352
Sterimol/B4: 5.26108	Sterimol/L: 19.4957

Surface and Volume Properties
Accessible surface: 599.263	Positive charged surface: 432.943	Negative charged surface: 160.692	Volume: 316.25
Hydrophobic surface: 495.463	Hydrophilic surface: 103.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.