MMsINC Database Search


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MMsINC code: MMs01531799

Type: Neutral
Formula: C₂₇H₁₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1C(=O)\C=C\c1nc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C27H18N2O2/c30-24(17-16-20-15-14-18-8-4-6-12-22(18)28-20)26-25(19-9-2-1-3-10-19)21-11-5-7-13-23(21)29-27(26)31/h1-17H,(H,29,31)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.899 kcal/mol

Physical Properties
Molecular Weight: 402.453 g/mol	logS: -7.3488	SlogP: 5.08859	Reactive groups: 1

Topological Properties
Globularity: 0.0202107	Sterimol/B1: 2.50138	Sterimol/B2: 3.41361	Sterimol/B3: 3.58049
Sterimol/B4: 10.0042	Sterimol/L: 18.7766

Surface and Volume Properties
Accessible surface: 673.274	Positive charged surface: 372.563	Negative charged surface: 295.704	Volume: 389.125
Hydrophobic surface: 584.83	Hydrophilic surface: 88.444

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: 0

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Ions/Tautomers related molecules: no related molecules available.