MMsINC Database Search


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MMsINC code: MMs01017580

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1)CNC(=O)Cn1ncc2c1cc(cc2)C

InChI:

InChI=1/C20H23N3O2/c1-14(2)25-18-8-5-16(6-9-18)11-21-20(24)13-23-19-10-15(3)4-7-17(19)12-22-23/h4-10,12,14H,11,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5497 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.6808	SlogP: 3.98112	Reactive groups: 0

Topological Properties
Globularity: 0.0309573	Sterimol/B1: 1.969	Sterimol/B2: 3.47301	Sterimol/B3: 3.72355
Sterimol/B4: 8.00667	Sterimol/L: 19.5952

Surface and Volume Properties
Accessible surface: 649.671	Positive charged surface: 428.984	Negative charged surface: 215.149	Volume: 343.375
Hydrophobic surface: 540.193	Hydrophilic surface: 109.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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.