MMsINC Database Search


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MMsINC code: MMs01228164

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C21H20N2O2/c24-21(18-6-5-16-3-1-2-4-17(16)15-18)22-19-7-9-20(10-8-19)23-11-13-25-14-12-23/h1-10,15H,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.239 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.45164	SlogP: 3.9287	Reactive groups: 0

Topological Properties
Globularity: 0.0194611	Sterimol/B1: 3.16346	Sterimol/B2: 3.28595	Sterimol/B3: 4.03807
Sterimol/B4: 4.09189	Sterimol/L: 19.8323

Surface and Volume Properties
Accessible surface: 594.06	Positive charged surface: 375.204	Negative charged surface: 207.372	Volume: 327.5
Hydrophobic surface: 532.523	Hydrophilic surface: 61.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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.