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MMsINC code: MMs03254675

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O(CCC)c1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H26N4O/c1-4-13-28-22-15-19(27(5-2)6-3)12-11-17(22)14-18(16-24)23-25-20-9-7-8-10-21(20)26-23/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,26)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.513 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -5.43183	SlogP: 5.26208	Reactive groups: 0

Topological Properties
Globularity: 0.181378	Sterimol/B1: 2.88165	Sterimol/B2: 4.27643	Sterimol/B3: 5.53302
Sterimol/B4: 9.44115	Sterimol/L: 15.6585

Surface and Volume Properties
Accessible surface: 671.144	Positive charged surface: 444.639	Negative charged surface: 226.505	Volume: 384.375
Hydrophobic surface: 491.65	Hydrophilic surface: 179.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.