MMsINC Database Search


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MMsINC code: MMs03113422

Type: Neutral
Formula: C₂₁H₂₇N₃O₆

SMILES:

O(CCCC(OCC(=O)C=1C(=O)N(C)C(=O)N(CC(C)C)C=1N)=O)c1ccccc1

InChI:

InChI=1/C21H27N3O6/c1-14(2)12-24-19(22)18(20(27)23(3)21(24)28)16(25)13-30-17(26)10-7-11-29-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13,22H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3924 kcal/mol

Physical Properties
Molecular Weight: 417.462 g/mol	logS: -3.65546	SlogP: 1.6782	Reactive groups: 1

Topological Properties
Globularity: 0.015031	Sterimol/B1: 2.4757	Sterimol/B2: 4.28656	Sterimol/B3: 4.55524
Sterimol/B4: 5.67998	Sterimol/L: 23.5132

Surface and Volume Properties
Accessible surface: 720.802	Positive charged surface: 500.845	Negative charged surface: 219.957	Volume: 392.625
Hydrophobic surface: 524.289	Hydrophilic surface: 196.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.