MMsINC Database Search


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MMsINC code: MMs00909722

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CCNC(=O)C(=O)Nc1ccc(cc1)CCCC)C=C

InChI:

InChI=1/C16H22N2O3/c1-3-5-6-13-7-9-14(10-8-13)18-16(20)15(19)17-11-12-21-4-2/h4,7-10H,2-3,5-6,11-12H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5428 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -4.06296	SlogP: 2.24397	Reactive groups: 1

Topological Properties
Globularity: 0.0333622	Sterimol/B1: 2.96624	Sterimol/B2: 3.20822	Sterimol/B3: 4.02627
Sterimol/B4: 6.86415	Sterimol/L: 18.4769

Surface and Volume Properties
Accessible surface: 610.111	Positive charged surface: 405.263	Negative charged surface: 204.849	Volume: 299.875
Hydrophobic surface: 446.013	Hydrophilic surface: 164.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.