MMsINC Database Search


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MMsINC code: MMs01932570

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccccc1N(CC1=CC(=O)Nc2c1cccc2)C(=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5485 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.88995	SlogP: 3.864	Reactive groups: 0

Topological Properties
Globularity: 0.216849	Sterimol/B1: 3.45877	Sterimol/B2: 5.27965	Sterimol/B3: 5.59168
Sterimol/B4: 6.7613	Sterimol/L: 14.3822

Surface and Volume Properties
Accessible surface: 565.647	Positive charged surface: 379.532	Negative charged surface: 186.115	Volume: 344
Hydrophobic surface: 442.82	Hydrophilic surface: 122.827

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.