MMsINC Database Search


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MMsINC code: MMs01857695

Type: Neutral
Formula: C₂₇H₁₈N₂O₄

SMILES:

O\1c2c(ccc(OC(=O)N(c3ccccc3)c3ccccc3)c2)C(=O)/C/1=C/c1cccnc1

InChI:

InChI=1/C27H18N2O4/c30-26-23-14-13-22(17-24(23)33-25(26)16-19-8-7-15-28-18-19)32-27(31)29(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.012 kcal/mol

Physical Properties
Molecular Weight: 434.451 g/mol	logS: -7.01946	SlogP: 6.0349	Reactive groups: 1

Topological Properties
Globularity: 0.0553279	Sterimol/B1: 2.46178	Sterimol/B2: 3.88331	Sterimol/B3: 4.53843
Sterimol/B4: 9.42651	Sterimol/L: 19.4592

Surface and Volume Properties
Accessible surface: 722.249	Positive charged surface: 412.81	Negative charged surface: 309.439	Volume: 407.375
Hydrophobic surface: 659.673	Hydrophilic surface: 62.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.