MMsINC Database Search


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MMsINC code: MMs00351247

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C)c1ccc(NC(=O)c2c3CCCCc3nc3c2cccc3)cc1

InChI:

InChI=1/C21H20N2O2/c1-25-15-12-10-14(11-13-15)22-21(24)20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3398 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.0826	SlogP: 4.37444	Reactive groups: 0

Topological Properties
Globularity: 0.0559521	Sterimol/B1: 2.52711	Sterimol/B2: 4.39729	Sterimol/B3: 5.12076
Sterimol/B4: 6.98135	Sterimol/L: 16.36

Surface and Volume Properties
Accessible surface: 589.909	Positive charged surface: 386.455	Negative charged surface: 198.324	Volume: 325.25
Hydrophobic surface: 531.64	Hydrophilic surface: 58.269

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.