MMsINC Database Search


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MMsINC code: MMs00548905

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C25H20N2O2/c1-17-5-4-8-21(15-17)25(29)26-22-12-10-19(11-13-22)24(28)27-23-14-9-18-6-2-3-7-20(18)16-23/h2-16H,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.586 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -7.67666	SlogP: 5.65282	Reactive groups: 0

Topological Properties
Globularity: 0.0189122	Sterimol/B1: 2.42171	Sterimol/B2: 2.48998	Sterimol/B3: 4.18241
Sterimol/B4: 6.40655	Sterimol/L: 22.7491

Surface and Volume Properties
Accessible surface: 675.269	Positive charged surface: 358.099	Negative charged surface: 306.098	Volume: 375.875
Hydrophobic surface: 603.165	Hydrophilic surface: 72.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.