MMsINC Database Search


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MMsINC code: MMs03421434

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C(/CCCC)\C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H31N3O2/c1-6-7-8-17(2)26-27-23(29)19-11-15-21(16-12-19)25-22(28)18-9-13-20(14-10-18)24(3,4)5/h9-16H,6-8H2,1-5H3,(H,25,28)(H,27,29)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.532 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -7.30555	SlogP: 5.5323	Reactive groups: 0

Topological Properties
Globularity: 0.0170687	Sterimol/B1: 2.47742	Sterimol/B2: 3.22112	Sterimol/B3: 4.75211
Sterimol/B4: 5.28878	Sterimol/L: 25.3352

Surface and Volume Properties
Accessible surface: 763.658	Positive charged surface: 473.695	Negative charged surface: 289.963	Volume: 411.75
Hydrophobic surface: 589.39	Hydrophilic surface: 174.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.