MMsINC Database Search


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MMsINC code: MMs00198193

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C25H22N2O2/c1-3-29-19-14-12-18(13-15-19)24-16-21(20-9-5-7-11-23(20)26-24)25(28)27-22-10-6-4-8-17(22)2/h4-16H,3H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.363 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.87665	SlogP: 5.86122	Reactive groups: 0

Topological Properties
Globularity: 0.0155141	Sterimol/B1: 2.65582	Sterimol/B2: 3.36662	Sterimol/B3: 4.23847
Sterimol/B4: 10.2072	Sterimol/L: 18.025

Surface and Volume Properties
Accessible surface: 684.334	Positive charged surface: 395.365	Negative charged surface: 277.025	Volume: 381
Hydrophobic surface: 610.64	Hydrophilic surface: 73.694

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: 1

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Ions/Tautomers related molecules: no related molecules available.