MMsINC Database Search


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MMsINC code: MMs01710822

Type: Tautomer
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1CC(=O)N1CCN(CC1)c1ncccc1)C(=O)C

InChI:

InChI=1/C20H23N3O3/c1-15(24)16-6-7-18(26-2)17(13-16)14-20(25)23-11-9-22(10-12-23)19-5-3-4-8-21-19/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.537 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -2.77285	SlogP: 2.18407	Reactive groups: 0

Topological Properties
Globularity: 0.0570609	Sterimol/B1: 3.39367	Sterimol/B2: 3.61643	Sterimol/B3: 3.68153
Sterimol/B4: 6.76105	Sterimol/L: 19.4562

Surface and Volume Properties
Accessible surface: 631.803	Positive charged surface: 461.781	Negative charged surface: 170.022	Volume: 344.75
Hydrophobic surface: 542.788	Hydrophilic surface: 89.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01710821
ENAMINE-ZINC06882206