MMsINC Database Search


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MMsINC code: MMs00147059

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

o1c2c(nc1/C(=C\Nc1ccc(cc1)C(=O)N1CCCCC1)/C=O)cccc2

InChI:

InChI=1/C22H21N3O3/c26-15-17(21-24-19-6-2-3-7-20(19)28-21)14-23-18-10-8-16(9-11-18)22(27)25-12-4-1-5-13-25/h2-3,6-11,14-15,23H,1,4-5,12-13H2/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.598 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.52007	SlogP: 4.1058	Reactive groups: 1

Topological Properties
Globularity: 0.0349905	Sterimol/B1: 3.54837	Sterimol/B2: 3.58218	Sterimol/B3: 4.60803
Sterimol/B4: 6.47964	Sterimol/L: 20.4221

Surface and Volume Properties
Accessible surface: 658.698	Positive charged surface: 411.947	Negative charged surface: 246.752	Volume: 358.25
Hydrophobic surface: 523.587	Hydrophilic surface: 135.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00147060
ASINEX-ZINC00666206