MMsINC Database Search


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MMsINC code: MMs00102182

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(N4CCCCC4)cc3)C1=O)cccc2

InChI:

InChI=1/C21H20N2O3/c24-20(18-14-15-6-2-3-7-19(15)26-21(18)25)22-16-8-10-17(11-9-16)23-12-4-1-5-13-23/h2-3,6-11,14H,1,4-5,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.435 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.45858	SlogP: 3.618	Reactive groups: 0

Topological Properties
Globularity: 0.0206784	Sterimol/B1: 2.7692	Sterimol/B2: 2.80465	Sterimol/B3: 3.7574
Sterimol/B4: 5.09305	Sterimol/L: 20.6224

Surface and Volume Properties
Accessible surface: 604.646	Positive charged surface: 379.456	Negative charged surface: 225.19	Volume: 333.25
Hydrophobic surface: 502.469	Hydrophilic surface: 102.177

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.