MMsINC Database Search


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MMsINC code: MMs01455447

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)NC12CCCCCC2

InChI:

InChI=1/C20H25N3O5/c1-2-28-17(25)14-7-9-15(10-8-14)21-16(24)13-23-18(26)20(22-19(23)27)11-5-3-4-6-12-20/h7-10H,2-6,11-13H2,1H3,(H,21,24)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.59 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.72622	SlogP: 2.4466	Reactive groups: 0

Topological Properties
Globularity: 0.0352394	Sterimol/B1: 2.89862	Sterimol/B2: 3.96083	Sterimol/B3: 5.07003
Sterimol/B4: 5.23608	Sterimol/L: 21.0577

Surface and Volume Properties
Accessible surface: 660.596	Positive charged surface: 436.747	Negative charged surface: 223.85	Volume: 359.75
Hydrophobic surface: 483.139	Hydrophilic surface: 177.457

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.