MMsINC Database Search


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MMsINC code: MMs00106819

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H25N3O2/c1-16(2)17-6-8-18(9-7-17)25-15-20(24)23-13-11-22(12-14-23)19-5-3-4-10-21-19/h3-10,16H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.714 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.92991	SlogP: 2.9326	Reactive groups: 0

Topological Properties
Globularity: 0.0388676	Sterimol/B1: 2.50172	Sterimol/B2: 2.98432	Sterimol/B3: 4.91688
Sterimol/B4: 6.81529	Sterimol/L: 19.4113

Surface and Volume Properties
Accessible surface: 638.258	Positive charged surface: 450.82	Negative charged surface: 187.438	Volume: 346.375
Hydrophobic surface: 532.737	Hydrophilic surface: 105.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.