MMsINC Database Search


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MMsINC code: MMs00571476

Type: Neutral
Formula: C₂₆H₁₈N₂O₂

SMILES:

o1c2c(c3c1cccc3)cccc2C(=O)Nc1cc(ccc1)\C=C\c1ccncc1

InChI:

InChI=1/C26H18N2O2/c29-26(23-9-4-8-22-21-7-1-2-10-24(21)30-25(22)23)28-20-6-3-5-19(17-20)12-11-18-13-15-27-16-14-18/h1-17H,(H,28,29)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.62 kcal/mol

Physical Properties
Molecular Weight: 390.442 g/mol	logS: -8.26292	SlogP: 6.4037	Reactive groups: 0

Topological Properties
Globularity: 0.0193522	Sterimol/B1: 2.6989	Sterimol/B2: 3.21538	Sterimol/B3: 3.45281
Sterimol/B4: 9.00294	Sterimol/L: 19.6354

Surface and Volume Properties
Accessible surface: 681.802	Positive charged surface: 385.036	Negative charged surface: 285.905	Volume: 381.625
Hydrophobic surface: 624.848	Hydrophilic surface: 56.954

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: 0

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Ions/Tautomers related molecules: no related molecules available.