MMsINC Database Search


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MMsINC code: MMs00868201

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2ccccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-15-9-4-7-12-18(15)22-19(24)13-3-2-8-14-23-20(25)16-10-5-6-11-17(16)21(23)26/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5918 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.57886	SlogP: 3.79012	Reactive groups: 0

Topological Properties
Globularity: 0.032198	Sterimol/B1: 2.30912	Sterimol/B2: 3.68749	Sterimol/B3: 4.52923
Sterimol/B4: 6.74115	Sterimol/L: 20.7705

Surface and Volume Properties
Accessible surface: 651.352	Positive charged surface: 400.681	Negative charged surface: 250.671	Volume: 345.25
Hydrophobic surface: 544.251	Hydrophilic surface: 107.101

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.