MMsINC Database Search


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MMsINC code: MMs02004526

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCCOC

InChI:

InChI=1/C20H25N3O5/c1-27-10-4-7-21-20(26)19(25)16-13-23(17-6-3-2-5-15(16)17)14-18(24)22-8-11-28-12-9-22/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1338 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -2.74874	SlogP: 1.1019	Reactive groups: 0

Topological Properties
Globularity: 0.0368329	Sterimol/B1: 3.52167	Sterimol/B2: 3.6461	Sterimol/B3: 3.7385
Sterimol/B4: 9.56421	Sterimol/L: 19.4079

Surface and Volume Properties
Accessible surface: 686.974	Positive charged surface: 512.007	Negative charged surface: 168.718	Volume: 369.5
Hydrophobic surface: 556.17	Hydrophilic surface: 130.804

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.