MMsINC Database Search


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MMsINC code: MMs01032457

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ccc(OCC)cc2)-c2c1cccc2

InChI:

InChI=1/C20H19N3O3/c1-2-25-16-9-7-15(8-10-16)22-19(24)12-23-20-14(11-21-23)13-26-18-6-4-3-5-17(18)20/h3-11H,2,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.52 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.65691	SlogP: 4.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0786768	Sterimol/B1: 2.99956	Sterimol/B2: 4.91247	Sterimol/B3: 5.0054
Sterimol/B4: 5.79102	Sterimol/L: 17.9554

Surface and Volume Properties
Accessible surface: 611.703	Positive charged surface: 408.624	Negative charged surface: 203.079	Volume: 332.75
Hydrophobic surface: 495.251	Hydrophilic surface: 116.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.