MMsINC Database Search


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MMsINC code: MMs01453083

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

O=C1N(CC(C)C)C(=O)N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C1=O

InChI:

InChI=1/C18H21N3O6/c1-4-27-17(25)12-5-7-13(8-6-12)19-14(22)10-21-16(24)15(23)20(18(21)26)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5702 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -3.75193	SlogP: 1.2486	Reactive groups: 0

Topological Properties
Globularity: 0.0325889	Sterimol/B1: 3.71695	Sterimol/B2: 3.76726	Sterimol/B3: 4.45651
Sterimol/B4: 4.89386	Sterimol/L: 21.6793

Surface and Volume Properties
Accessible surface: 655.108	Positive charged surface: 412.859	Negative charged surface: 242.249	Volume: 344
Hydrophobic surface: 406.285	Hydrophilic surface: 248.823

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.