MMsINC Database Search


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MMsINC code: MMs01436202

Type: Neutral
Formula: C₂₁H₃₀N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)N(CC)C1CCCCC1)=O

InChI:

InChI=1/C21H30N2O5/c1-3-23(16-10-6-5-7-11-16)19(24)15-28-20(25)14-22-21(26)17-12-8-9-13-18(17)27-4-2/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2587 kcal/mol

Physical Properties
Molecular Weight: 390.48 g/mol	logS: -4.1817	SlogP: 2.5395	Reactive groups: 1

Topological Properties
Globularity: 0.0243345	Sterimol/B1: 2.57057	Sterimol/B2: 2.58629	Sterimol/B3: 4.80599
Sterimol/B4: 8.28729	Sterimol/L: 19.8798

Surface and Volume Properties
Accessible surface: 706.683	Positive charged surface: 500.791	Negative charged surface: 205.892	Volume: 388.625
Hydrophobic surface: 562.487	Hydrophilic surface: 144.196

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.