MMsINC Database Search


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MMsINC code: MMs02011949

Type: Neutral
Formula: C₂₅H₁₉NO₂

SMILES:

O(c1cc(ccc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1)c1ccccc1

InChI:

InChI=1/C25H19NO2/c27-25(19-7-4-10-21(16-19)28-20-8-2-1-3-9-20)26-23-15-14-18-13-12-17-6-5-11-22(23)24(17)18/h1-11,14-16H,12-13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.179 kcal/mol

Physical Properties
Molecular Weight: 365.432 g/mol	logS: -7.86126	SlogP: 5.98294	Reactive groups: 0

Topological Properties
Globularity: 0.0667505	Sterimol/B1: 2.35546	Sterimol/B2: 4.50501	Sterimol/B3: 5.29387
Sterimol/B4: 6.01311	Sterimol/L: 19.0214

Surface and Volume Properties
Accessible surface: 632.671	Positive charged surface: 354.36	Negative charged surface: 268.959	Volume: 359.5
Hydrophobic surface: 599.613	Hydrophilic surface: 33.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.