MMsINC Database Search


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MMsINC code: MMs02947343

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C26H22N2O3/c1-3-31-19-10-8-9-18(15-19)25-16-22(21-12-5-7-14-24(21)27-25)26(30)28-23-13-6-4-11-20(23)17(2)29/h4-16H,3H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.556 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.02845	SlogP: 5.7554	Reactive groups: 0

Topological Properties
Globularity: 0.0221854	Sterimol/B1: 3.25533	Sterimol/B2: 3.55736	Sterimol/B3: 5.16015
Sterimol/B4: 8.99743	Sterimol/L: 19.959

Surface and Volume Properties
Accessible surface: 699.431	Positive charged surface: 402.509	Negative charged surface: 286.28	Volume: 398.125
Hydrophobic surface: 602.094	Hydrophilic surface: 97.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.