MMsINC Database Search


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MMsINC code: MMs01896137

Type: Neutral
Formula: C₂₆H₁₉NO₂

SMILES:

Oc1c2c(ccc1C(=O)\C=C\c1cc3c4c(n(c3cc1)C)cccc4)cccc2

InChI:

InChI=1/C26H19NO2/c1-27-23-9-5-4-8-20(23)22-16-17(10-14-24(22)27)11-15-25(28)21-13-12-18-6-2-3-7-19(18)26(21)29/h2-16,29H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.628 kcal/mol

Physical Properties
Molecular Weight: 377.443 g/mol	logS: -7.51003	SlogP: 6.4456	Reactive groups: 1

Topological Properties
Globularity: 0.00154995	Sterimol/B1: 2.06926	Sterimol/B2: 2.07258	Sterimol/B3: 2.50662
Sterimol/B4: 7.4002	Sterimol/L: 21.3825

Surface and Volume Properties
Accessible surface: 650.936	Positive charged surface: 345.701	Negative charged surface: 283.222	Volume: 371.875
Hydrophobic surface: 584.932	Hydrophilic surface: 66.004

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.