MMsINC Database Search


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MMsINC code: MMs01906766

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1c(cccc1OC)\C=N\N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.759 kcal/mol

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

Topological Properties
Globularity: 0.0416608	Sterimol/B1: 2.27441	Sterimol/B2: 3.41229	Sterimol/B3: 4.972
Sterimol/B4: 5.75277	Sterimol/L: 18.4748

Surface and Volume Properties
Accessible surface: 595.72	Positive charged surface: 473.606	Negative charged surface: 122.114	Volume: 324.5
Hydrophobic surface: 546.218	Hydrophilic surface: 49.502

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.