MMsINC Database Search


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MMsINC code: MMs02115649

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C(=O)C=1C=Cc2nc(cn2C=1)-c1ccc(cc1)C1CCCCC1)C

InChI:

InChI=1/C21H22N2O2/c1-25-21(24)18-11-12-20-22-19(14-23(20)13-18)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-15H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8448 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -6.37664	SlogP: 4.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0228413	Sterimol/B1: 2.88547	Sterimol/B2: 3.6239	Sterimol/B3: 3.62532
Sterimol/B4: 5.41753	Sterimol/L: 21.3586

Surface and Volume Properties
Accessible surface: 623.653	Positive charged surface: 422.554	Negative charged surface: 201.098	Volume: 339.125
Hydrophobic surface: 553.274	Hydrophilic surface: 70.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.