MMsINC Database Search


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MMsINC code: MMs00262461

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N

InChI:

InChI=1/C20H20N2O2/c1-2-3-12-24-15-10-8-14(9-11-15)19-13-17(20(21)23)16-6-4-5-7-18(16)22-19/h4-11,13H,2-3,12H2,1H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6085 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.7153	SlogP: 4.1796	Reactive groups: 0

Topological Properties
Globularity: 0.00582675	Sterimol/B1: 2.38683	Sterimol/B2: 2.38782	Sterimol/B3: 5.03385
Sterimol/B4: 5.6653	Sterimol/L: 19.8166

Surface and Volume Properties
Accessible surface: 603.413	Positive charged surface: 369.962	Negative charged surface: 221.798	Volume: 321.75
Hydrophobic surface: 458.184	Hydrophilic surface: 145.229

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.