MMsINC Database Search


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MMsINC code: MMs00956242

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NCCCOC

InChI:

InChI=1/C21H23N3O4/c1-28-13-5-11-22-19(25)16-8-9-17-18(14-16)23-21(27)24(20(17)26)12-10-15-6-3-2-4-7-15/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8369 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.15182	SlogP: 2.68327	Reactive groups: 0

Topological Properties
Globularity: 0.00952996	Sterimol/B1: 2.52472	Sterimol/B2: 3.10365	Sterimol/B3: 3.43534
Sterimol/B4: 5.59844	Sterimol/L: 24.1054

Surface and Volume Properties
Accessible surface: 685.516	Positive charged surface: 458.64	Negative charged surface: 226.877	Volume: 364.25
Hydrophobic surface: 542.617	Hydrophilic surface: 142.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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.