MMsINC Database Search


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MMsINC code: MMs00081048

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O2/c1-23-16-7-6-15(13-17(16)24-2)14-20-22-11-9-21(10-12-22)18-5-3-4-8-19-18/h3-8,13-14H,9-12H2,1-2H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.099 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.2831	SlogP: 2.2549	Reactive groups: 0

Topological Properties
Globularity: 0.0439098	Sterimol/B1: 2.22013	Sterimol/B2: 2.44965	Sterimol/B3: 4.9689
Sterimol/B4: 7.41184	Sterimol/L: 18.9958

Surface and Volume Properties
Accessible surface: 617.876	Positive charged surface: 496.432	Negative charged surface: 121.443	Volume: 323.375
Hydrophobic surface: 555.209	Hydrophilic surface: 62.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.