MMsINC Database Search


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MMsINC code: MMs02892114

Type: Neutral
Formula: C₂₆H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccccc1C

InChI:

InChI=1/C26H20N2O3/c1-18-9-5-7-13-21(18)25(29)28-27-17-23-22-14-8-6-10-19(22)15-16-24(23)31-26(30)20-11-3-2-4-12-20/h2-17H,1H3,(H,28,29)/b27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.648 kcal/mol

Physical Properties
Molecular Weight: 408.457 g/mol	logS: -8.00401	SlogP: 5.13132	Reactive groups: 0

Topological Properties
Globularity: 0.0495468	Sterimol/B1: 2.23666	Sterimol/B2: 5.11375	Sterimol/B3: 5.97339
Sterimol/B4: 6.4276	Sterimol/L: 17.194

Surface and Volume Properties
Accessible surface: 654.574	Positive charged surface: 367.435	Negative charged surface: 276.023	Volume: 394.75
Hydrophobic surface: 591.55	Hydrophilic surface: 63.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.