MMsINC Database Search


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MMsINC code: MMs00915775

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)CCCN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C21H23N3O5/c1-3-28-14-9-10-17(29-4-2)16(13-14)23-18(25)8-6-12-24-20(26)15-7-5-11-22-19(15)21(24)27/h5,7,9-11,13H,3-4,6,8,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5947 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -3.66481	SlogP: 2.8939	Reactive groups: 0

Topological Properties
Globularity: 0.035178	Sterimol/B1: 2.06837	Sterimol/B2: 3.99715	Sterimol/B3: 4.20947
Sterimol/B4: 11.7424	Sterimol/L: 18.4574

Surface and Volume Properties
Accessible surface: 710.966	Positive charged surface: 485.435	Negative charged surface: 225.531	Volume: 374
Hydrophobic surface: 511.661	Hydrophilic surface: 199.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.