MMsINC Database Search


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MMsINC code: MMs00696167

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCCC)c1ccc(Nc2cc(nc3c2cc(OC)cc3)C)cc1

InChI:

InChI=1/C21H24N2O2/c1-4-5-12-25-17-8-6-16(7-9-17)23-21-13-15(2)22-20-11-10-18(24-3)14-19(20)21/h6-11,13-14H,4-5,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.506 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.05209	SlogP: 5.47432	Reactive groups: 0

Topological Properties
Globularity: 0.0179425	Sterimol/B1: 2.86378	Sterimol/B2: 3.55448	Sterimol/B3: 4.87331
Sterimol/B4: 6.59624	Sterimol/L: 20.4132

Surface and Volume Properties
Accessible surface: 652.874	Positive charged surface: 449.99	Negative charged surface: 196.93	Volume: 344.375
Hydrophobic surface: 583.737	Hydrophilic surface: 69.137

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.