MMsINC Database Search


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MMsINC code: MMs01174600

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccc(N=Nc2ccccc2C)cc1C)NCCC

InChI:

InChI=1/C18H22N4O/c1-4-11-19-18(23)20-16-10-9-15(12-14(16)3)21-22-17-8-6-5-7-13(17)2/h5-10,12H,4,11H2,1-3H3,(H2,19,20,23)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6738 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.17091	SlogP: 5.25034	Reactive groups: 0

Topological Properties
Globularity: 0.00936137	Sterimol/B1: 2.55243	Sterimol/B2: 2.94202	Sterimol/B3: 3.10645
Sterimol/B4: 7.69394	Sterimol/L: 20.5507

Surface and Volume Properties
Accessible surface: 619.005	Positive charged surface: 398.743	Negative charged surface: 220.262	Volume: 318.375
Hydrophobic surface: 540.307	Hydrophilic surface: 78.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.