MMsINC Database Search


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MMsINC code: MMs00311779

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCC(=O)N2CCCCCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H22N2O3/c24-18(22-12-3-1-2-4-13-22)11-14-23-20(25)16-9-5-7-15-8-6-10-17(19(15)16)21(23)26/h5-10H,1-4,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4196 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.71703	SlogP: 3.2285	Reactive groups: 0

Topological Properties
Globularity: 0.0765059	Sterimol/B1: 2.78989	Sterimol/B2: 3.46006	Sterimol/B3: 4.66415
Sterimol/B4: 7.14382	Sterimol/L: 16.4702

Surface and Volume Properties
Accessible surface: 587.921	Positive charged surface: 376.453	Negative charged surface: 200.397	Volume: 336.375
Hydrophobic surface: 502.688	Hydrophilic surface: 85.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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.