MMsINC Database Search


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MMsINC code: MMs00725258

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H25N3O3/c1-3-25-17-9-8-16(15-18(17)26-4-2)20(24)23-13-11-22(12-14-23)19-7-5-6-10-21-19/h5-10,15H,3-4,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.081 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.10391	SlogP: 2.8414	Reactive groups: 0

Topological Properties
Globularity: 0.119785	Sterimol/B1: 2.54857	Sterimol/B2: 3.38219	Sterimol/B3: 5.51444
Sterimol/B4: 9.12148	Sterimol/L: 17.4985

Surface and Volume Properties
Accessible surface: 664.204	Positive charged surface: 491.7	Negative charged surface: 172.505	Volume: 351.625
Hydrophobic surface: 548.775	Hydrophilic surface: 115.429

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

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Ions/Tautomers related molecules: no related molecules available.