MMsINC Database Search


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MMsINC code: MMs02299672

Type: Neutral
Formula: C₂₃H₁₅NO₄

SMILES:

O1c2c(NC(=C(C(=O)c3ccccc3)C(=O)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C23H15NO4/c25-21(15-9-3-1-4-10-15)19(22(26)16-11-5-2-6-12-16)20-23(27)28-18-14-8-7-13-17(18)24-20/h1-14,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.144 kcal/mol

Physical Properties
Molecular Weight: 369.376 g/mol	logS: -6.86754	SlogP: 4.0374	Reactive groups: 1

Topological Properties
Globularity: 0.164503	Sterimol/B1: 2.22109	Sterimol/B2: 3.41627	Sterimol/B3: 4.87498
Sterimol/B4: 9.68456	Sterimol/L: 15.6465

Surface and Volume Properties
Accessible surface: 613.476	Positive charged surface: 303.935	Negative charged surface: 309.541	Volume: 342.875
Hydrophobic surface: 520.321	Hydrophilic surface: 93.155

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.