MMsINC Database Search


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MMsINC code: MMs00990152

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccccc2C)C1=O

InChI:

InChI=1/C21H22N2O3/c1-4-23(5-2)16-11-10-15-12-17(21(25)26-19(15)13-16)20(24)22-18-9-7-6-8-14(18)3/h6-13H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.454 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.51932	SlogP: 3.78232	Reactive groups: 0

Topological Properties
Globularity: 0.025104	Sterimol/B1: 2.05248	Sterimol/B2: 3.20363	Sterimol/B3: 4.60999
Sterimol/B4: 6.06296	Sterimol/L: 19.0317

Surface and Volume Properties
Accessible surface: 615.803	Positive charged surface: 375.708	Negative charged surface: 240.095	Volume: 344.25
Hydrophobic surface: 477.38	Hydrophilic surface: 138.423

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.