MMsINC Database Search


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MMsINC code: MMs02361494

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCCN1C=C(CCc2ccccc2)C(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c24-20-18(13-12-17-8-3-1-4-9-17)16-23(21(25)22-20)14-7-15-26-19-10-5-2-6-11-19/h1-6,8-11,16H,7,12-15H2,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1337 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.38788	SlogP: 3.52397	Reactive groups: 0

Topological Properties
Globularity: 0.0361853	Sterimol/B1: 3.0454	Sterimol/B2: 3.80863	Sterimol/B3: 3.84334
Sterimol/B4: 8.11911	Sterimol/L: 20.5918

Surface and Volume Properties
Accessible surface: 648.98	Positive charged surface: 386.9	Negative charged surface: 262.079	Volume: 345.875
Hydrophobic surface: 537.891	Hydrophilic surface: 111.089

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.