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MMsINC code: MMs01266962

Type: Ionized
Formula: C₂₃H₂₃N₄O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccc(cc1)C1CCCCC1)n(nc2C)CCC#N

InChI:

InChI=1/C23H24N4O2/c1-15-21-19(23(28)29)14-20(25-22(21)27(26-15)13-5-12-24)18-10-8-17(9-11-18)16-6-3-2-4-7-16/h8-11,14,16H,2-7,13H2,1H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6077 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -7.68622	SlogP: 3.998	Reactive groups: 0

Topological Properties
Globularity: 0.0374617	Sterimol/B1: 3.49078	Sterimol/B2: 3.73685	Sterimol/B3: 4.47106
Sterimol/B4: 9.37012	Sterimol/L: 18.8739

Surface and Volume Properties
Accessible surface: 675.269	Positive charged surface: 428.169	Negative charged surface: 236.684	Volume: 378.5
Hydrophobic surface: 500.948	Hydrophilic surface: 174.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01266961
ENAMINE-ZINC02638011