MMsINC Database Search


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MMsINC code: MMs01192317

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CC=C)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-3-13-24-19-11-8-12-21(26-14-4-2)18(19)15-20(24)22(25)23-16-17-9-6-5-7-10-17/h3-12,15H,1-2,13-14,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2728 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.67858	SlogP: 4.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0685478	Sterimol/B1: 2.097	Sterimol/B2: 2.45938	Sterimol/B3: 4.90634
Sterimol/B4: 12.6976	Sterimol/L: 15.1326

Surface and Volume Properties
Accessible surface: 663.667	Positive charged surface: 385.316	Negative charged surface: 272.98	Volume: 357.625
Hydrophobic surface: 506.908	Hydrophilic surface: 156.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.