MMsINC Database Search


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MMsINC code: MMs01891638

Type: Neutral
Formula: C₂₆H₁₇NO₂

SMILES:

o1c2c(nc1/C(=C\c1c3c(ccc1)cccc3)/C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C26H17NO2/c28-25(19-10-2-1-3-11-19)22(26-27-23-15-6-7-16-24(23)29-26)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-17H/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.94 kcal/mol

Physical Properties
Molecular Weight: 375.427 g/mol	logS: -8.08071	SlogP: 6.4045	Reactive groups: 1

Topological Properties
Globularity: 0.0536106	Sterimol/B1: 2.486	Sterimol/B2: 3.10837	Sterimol/B3: 4.24097
Sterimol/B4: 10.0981	Sterimol/L: 16.6348

Surface and Volume Properties
Accessible surface: 640.306	Positive charged surface: 330.217	Negative charged surface: 299.536	Volume: 365.625
Hydrophobic surface: 589.457	Hydrophilic surface: 50.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.