MMsINC Database Search


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MMsINC code: MMs01932792

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

o1c2c(nc(nc2N2CC(CCC2)C(OCC)=O)CC)c2c1cccc2

InChI:

InChI=1/C20H23N3O3/c1-3-16-21-17-14-9-5-6-10-15(14)26-18(17)19(22-16)23-11-7-8-13(12-23)20(24)25-4-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.383 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -5.02552	SlogP: 3.71787	Reactive groups: 0

Topological Properties
Globularity: 0.0306308	Sterimol/B1: 2.48284	Sterimol/B2: 2.54328	Sterimol/B3: 3.83992
Sterimol/B4: 9.66394	Sterimol/L: 19.1927

Surface and Volume Properties
Accessible surface: 642.713	Positive charged surface: 454.507	Negative charged surface: 182.949	Volume: 342.25
Hydrophobic surface: 524.418	Hydrophilic surface: 118.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.