MMsINC Database Search


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MMsINC code: MMs01754978

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

[nH]1c2c(ncnc2NCCC=2CCCCC=2)c2cc(ccc12)C

InChI:

InChI=1/C19H22N4/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/h5,7-8,11-12,23H,2-4,6,9-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.549 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.94211	SlogP: 4.72192	Reactive groups: 0

Topological Properties
Globularity: 0.0293566	Sterimol/B1: 3.44933	Sterimol/B2: 3.50927	Sterimol/B3: 4.75066
Sterimol/B4: 4.98391	Sterimol/L: 19.4854

Surface and Volume Properties
Accessible surface: 598.124	Positive charged surface: 422.689	Negative charged surface: 169.807	Volume: 314.5
Hydrophobic surface: 481.485	Hydrophilic surface: 116.639

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.