MMsINC Database Search


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MMsINC code: MMs00668012

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-16-7-9-18(10-8-16)20(24)22-19(15-17-5-3-2-4-6-17)21(25)23-11-13-26-14-12-23/h2-10,15H,11-14H2,1H3,(H,22,24)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.169 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.70226	SlogP: 2.62472	Reactive groups: 0

Topological Properties
Globularity: 0.0854649	Sterimol/B1: 3.96435	Sterimol/B2: 4.05367	Sterimol/B3: 4.43404
Sterimol/B4: 6.56039	Sterimol/L: 17.4009

Surface and Volume Properties
Accessible surface: 597.093	Positive charged surface: 390.644	Negative charged surface: 206.45	Volume: 343.625
Hydrophobic surface: 542.903	Hydrophilic surface: 54.19

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.