MMsINC Database Search


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MMsINC code: MMs02004546

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C22H21N3O4/c26-20(24-10-12-29-13-11-24)15-25-14-18(17-8-4-5-9-19(17)25)21(27)22(28)23-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.702 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.22819	SlogP: 2.5879	Reactive groups: 0

Topological Properties
Globularity: 0.0507753	Sterimol/B1: 2.46235	Sterimol/B2: 3.55941	Sterimol/B3: 3.73782
Sterimol/B4: 10.5496	Sterimol/L: 16.8463

Surface and Volume Properties
Accessible surface: 660.696	Positive charged surface: 422.727	Negative charged surface: 233.133	Volume: 368.375
Hydrophobic surface: 545.341	Hydrophilic surface: 115.355

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

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Ions/Tautomers related molecules: no related molecules available.