MMsINC Database Search


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MMsINC code: MMs00337890

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccccc3C)CC)C(=O)Nc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.684 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.91077	SlogP: 3.50142	Reactive groups: 0

Topological Properties
Globularity: 0.110685	Sterimol/B1: 2.54071	Sterimol/B2: 3.71574	Sterimol/B3: 5.17662
Sterimol/B4: 6.88294	Sterimol/L: 16.6117

Surface and Volume Properties
Accessible surface: 603.171	Positive charged surface: 394.392	Negative charged surface: 208.779	Volume: 345.5
Hydrophobic surface: 495.946	Hydrophilic surface: 107.225

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.