MMsINC Database Search


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MMsINC code: MMs00285835

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1cc2c(cc1)cccc2

InChI:

InChI=1/C26H22N2O2/c1-2-28-24-10-6-5-9-22(24)23-16-20(12-14-25(23)28)27-26(29)17-30-21-13-11-18-7-3-4-8-19(18)15-21/h3-16H,2,17H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.026 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -7.66737	SlogP: 6.2515	Reactive groups: 0

Topological Properties
Globularity: 0.0121677	Sterimol/B1: 2.23587	Sterimol/B2: 3.36577	Sterimol/B3: 3.42074
Sterimol/B4: 7.73421	Sterimol/L: 21.6067

Surface and Volume Properties
Accessible surface: 692.567	Positive charged surface: 391.933	Negative charged surface: 278.229	Volume: 391.5
Hydrophobic surface: 617.304	Hydrophilic surface: 75.263

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.