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MMsINC code: MMs01948031

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC2(NCCc3[nH]cnc23)CC1

InChI:

InChI=1/C18H22N4O2/c1-24-14-4-2-13(3-5-14)17(23)22-10-7-18(8-11-22)16-15(6-9-21-18)19-12-20-16/h2-5,12,21H,6-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3146 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.65655	SlogP: 2.00697	Reactive groups: 0

Topological Properties
Globularity: 0.117565	Sterimol/B1: 2.23112	Sterimol/B2: 3.55399	Sterimol/B3: 5.3222
Sterimol/B4: 6.57653	Sterimol/L: 16.4392

Surface and Volume Properties
Accessible surface: 565.03	Positive charged surface: 441.651	Negative charged surface: 123.379	Volume: 311.875
Hydrophobic surface: 467.745	Hydrophilic surface: 97.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01948032
IBS-ZINC05451277