MMsINC Database Search


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MMsINC code: MMs00815478

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)c2cc(ccc2)C)ccc1)C

InChI:

InChI=1/C22H18N2O2/c1-14-5-3-6-16(11-14)21(25)23-18-8-4-7-17(13-18)22-24-19-10-9-15(2)12-20(19)26-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7109 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.61838	SlogP: 5.36394	Reactive groups: 0

Topological Properties
Globularity: 0.0146165	Sterimol/B1: 2.10287	Sterimol/B2: 2.48566	Sterimol/B3: 3.69602
Sterimol/B4: 9.84029	Sterimol/L: 18.8741

Surface and Volume Properties
Accessible surface: 637.804	Positive charged surface: 365.431	Negative charged surface: 272.373	Volume: 337.75
Hydrophobic surface: 559.899	Hydrophilic surface: 77.905

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.