MMsINC Database Search


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MMsINC code: MMs01205141

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1c(ncnc1N1CCCC1)-c1ccccc1)C(C)C

InChI:

InChI=1/C18H22N4O/c1-13(2)18(23)21-16-15(14-8-4-3-5-9-14)19-12-20-17(16)22-10-6-7-11-22/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.965 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.08696	SlogP: 3.3383	Reactive groups: 0

Topological Properties
Globularity: 0.122323	Sterimol/B1: 2.14352	Sterimol/B2: 2.51277	Sterimol/B3: 4.97272
Sterimol/B4: 9.67042	Sterimol/L: 14.5014

Surface and Volume Properties
Accessible surface: 543.461	Positive charged surface: 377.573	Negative charged surface: 163.097	Volume: 313.5
Hydrophobic surface: 418.098	Hydrophilic surface: 125.363

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

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Ions/Tautomers related molecules: no related molecules available.