MMsINC Database Search


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MMsINC code: MMs03154205

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1n(CCOC)c(nc1)NCc1ccc(cc1)C

InChI:

InChI=1/C21H23N3O3/c1-15-3-5-16(6-4-15)12-22-21-23-13-18(24(21)9-10-25-2)17-7-8-19-20(11-17)27-14-26-19/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3584 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.01605	SlogP: 4.37852	Reactive groups: 0

Topological Properties
Globularity: 0.0370839	Sterimol/B1: 3.02436	Sterimol/B2: 4.19245	Sterimol/B3: 4.83629
Sterimol/B4: 6.38963	Sterimol/L: 20.3538

Surface and Volume Properties
Accessible surface: 660.207	Positive charged surface: 473.171	Negative charged surface: 187.037	Volume: 358.125
Hydrophobic surface: 558.587	Hydrophilic surface: 101.62

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.