MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00477667

Type: Neutral
Formula: C₂₅H₂₃NO₂

SMILES:

OC1N(C(=CC(=O)C1Cc1ccccc1)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C25H23NO2/c1-18-10-8-9-15-21(18)23-17-24(27)22(16-19-11-4-2-5-12-19)25(28)26(23)20-13-6-3-7-14-20/h2-15,17,22,25,28H,16H2,1H3/t22-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5492 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -5.86971	SlogP: 4.60249	Reactive groups: 1

Topological Properties
Globularity: 0.173655	Sterimol/B1: 2.53216	Sterimol/B2: 3.74837	Sterimol/B3: 5.29251
Sterimol/B4: 7.78791	Sterimol/L: 15.5392

Surface and Volume Properties
Accessible surface: 599.321	Positive charged surface: 348.888	Negative charged surface: 250.433	Volume: 374.5
Hydrophobic surface: 540.404	Hydrophilic surface: 58.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.