MMsINC Database Search


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MMsINC code: MMs00923766

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(CC)C(=O)N1CCC(NC(=O)Cn2cccc2C(=O)c2ccccc2)CC1

InChI:

InChI=1/C21H25N3O4/c1-2-28-21(27)23-13-10-17(11-14-23)22-19(25)15-24-12-6-9-18(24)20(26)16-7-4-3-5-8-16/h3-9,12,17H,2,10-11,13-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6931 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -3.1434	SlogP: 2.7226	Reactive groups: 0

Topological Properties
Globularity: 0.05329	Sterimol/B1: 2.83885	Sterimol/B2: 3.64337	Sterimol/B3: 3.85133
Sterimol/B4: 9.00457	Sterimol/L: 16.9509

Surface and Volume Properties
Accessible surface: 685.812	Positive charged surface: 462.018	Negative charged surface: 223.794	Volume: 372.5
Hydrophobic surface: 552.916	Hydrophilic surface: 132.896

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: no related molecules available.