MMsINC Database Search


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MMsINC code: MMs00366727

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

O(c1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C28H22N2O2/c1-31-23-16-14-22(15-17-23)28-29-26(20-8-4-2-5-9-20)27(30-28)21-12-18-25(19-13-21)32-24-10-6-3-7-11-24/h2-19H,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.688 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -9.29821	SlogP: 7.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0405282	Sterimol/B1: 3.68321	Sterimol/B2: 3.87768	Sterimol/B3: 4.35546
Sterimol/B4: 8.23592	Sterimol/L: 21.8466

Surface and Volume Properties
Accessible surface: 722.298	Positive charged surface: 437.339	Negative charged surface: 284.958	Volume: 416.75
Hydrophobic surface: 693.02	Hydrophilic surface: 29.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.