MMsINC Database Search


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MMsINC code: MMs00168930

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(OCC(O)Cn2nc(cc2C)C)cc1

InChI:

InChI=1/C21H24N2O3/c1-16-12-17(2)23(22-16)13-19(24)15-26-21-10-8-20(9-11-21)25-14-18-6-4-3-5-7-18/h3-12,19,24H,13-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2367 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.80217	SlogP: 4.05164	Reactive groups: 0

Topological Properties
Globularity: 0.0314616	Sterimol/B1: 2.44304	Sterimol/B2: 2.91026	Sterimol/B3: 4.88402
Sterimol/B4: 6.4957	Sterimol/L: 22.5946

Surface and Volume Properties
Accessible surface: 676.2	Positive charged surface: 420.635	Negative charged surface: 255.564	Volume: 357.625
Hydrophobic surface: 612.886	Hydrophilic surface: 63.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.