MMsINC Database Search


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MMsINC code: MMs02004527

Type: Neutral
Formula: C₂₀H₂₃N₃O₆

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCC(OCC)=O

InChI:

InChI=1/C20H23N3O6/c1-2-29-18(25)11-21-20(27)19(26)15-12-23(16-6-4-3-5-14(15)16)13-17(24)22-7-9-28-10-8-22/h3-6,12H,2,7-11,13H2,1H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.95 kcal/mol

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -3.13971	SlogP: 0.6285	Reactive groups: 1

Topological Properties
Globularity: 0.0352154	Sterimol/B1: 3.29654	Sterimol/B2: 3.44116	Sterimol/B3: 3.81678
Sterimol/B4: 9.74169	Sterimol/L: 19.4885

Surface and Volume Properties
Accessible surface: 693.88	Positive charged surface: 478.597	Negative charged surface: 209.315	Volume: 369.625
Hydrophobic surface: 500.428	Hydrophilic surface: 193.452

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.