MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00577161

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCN1C=C(C)C(=O)N(Cc2ccccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3/c1-16-8-10-19(11-9-16)26-13-12-22-14-17(2)20(24)23(21(22)25)15-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2689 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.30456	SlogP: 4.00842	Reactive groups: 0

Topological Properties
Globularity: 0.102999	Sterimol/B1: 2.77467	Sterimol/B2: 3.44034	Sterimol/B3: 5.36002
Sterimol/B4: 7.31185	Sterimol/L: 17.6954

Surface and Volume Properties
Accessible surface: 634.05	Positive charged surface: 393.772	Negative charged surface: 240.278	Volume: 348.875
Hydrophobic surface: 587.465	Hydrophilic surface: 46.585

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.