MMsINC Database Search


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

MMsINC code: MMs00180878

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-29-20-13-11-18(12-14-20)15-16-26-25(28)22-17-24(19-7-3-2-4-8-19)27-23-10-6-5-9-21(22)23/h2-14,17H,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.589 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.39448	SlogP: 4.88287	Reactive groups: 0

Topological Properties
Globularity: 0.0275128	Sterimol/B1: 2.43423	Sterimol/B2: 4.83035	Sterimol/B3: 6.63053
Sterimol/B4: 7.18765	Sterimol/L: 20.2284

Surface and Volume Properties
Accessible surface: 694.1	Positive charged surface: 412.34	Negative charged surface: 270.945	Volume: 381.125
Hydrophobic surface: 628.272	Hydrophilic surface: 65.828

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.