MMsINC Database Search


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MMsINC code: MMs01831579

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCCCCCC(=O)Nc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c24-19(22-16-10-4-3-5-11-16)14-6-1-2-9-15-23-20(25)17-12-7-8-13-18(17)21(23)26/h3-5,7-8,10-13H,1-2,6,9,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9074 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.93361	SlogP: 3.8718	Reactive groups: 0

Topological Properties
Globularity: 0.0251069	Sterimol/B1: 3.43489	Sterimol/B2: 3.71365	Sterimol/B3: 3.79556
Sterimol/B4: 4.3331	Sterimol/L: 22.639

Surface and Volume Properties
Accessible surface: 658.029	Positive charged surface: 412.45	Negative charged surface: 245.579	Volume: 343.375
Hydrophobic surface: 538.873	Hydrophilic surface: 119.156

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.