MMsINC Database Search


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MMsINC code: MMs00153728

Type: Neutral
Formula: C₂₅H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(\N=C\c3c4c(ccc3O)cccc4)cc1)cccc2

InChI:

InChI=1/C25H18N2O2/c1-16-14-18(25-27-22-8-4-5-9-24(22)29-25)10-12-21(16)26-15-20-19-7-3-2-6-17(19)11-13-23(20)28/h2-15,28H,1H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.682 kcal/mol

Physical Properties
Molecular Weight: 378.431 g/mol	logS: -8.30169	SlogP: 6.41262	Reactive groups: 0

Topological Properties
Globularity: 0.0252876	Sterimol/B1: 2.3032	Sterimol/B2: 2.33917	Sterimol/B3: 4.21007
Sterimol/B4: 8.24086	Sterimol/L: 20.5892

Surface and Volume Properties
Accessible surface: 653.678	Positive charged surface: 376.33	Negative charged surface: 266.506	Volume: 367.5
Hydrophobic surface: 575.617	Hydrophilic surface: 78.061

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.