MMsINC Database Search


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MMsINC code: MMs00728581

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)NCc2ccccc2)C1=O

InChI:

InChI=1/C21H22N2O3/c1-3-23(4-2)17-11-10-16-12-18(21(25)26-19(16)13-17)20(24)22-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3892 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.30289	SlogP: 3.418	Reactive groups: 0

Topological Properties
Globularity: 0.0344701	Sterimol/B1: 2.8725	Sterimol/B2: 3.68113	Sterimol/B3: 4.56035
Sterimol/B4: 6.24676	Sterimol/L: 19.0971

Surface and Volume Properties
Accessible surface: 635.592	Positive charged surface: 392.72	Negative charged surface: 242.873	Volume: 347.875
Hydrophobic surface: 475.61	Hydrophilic surface: 159.982

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.