MMsINC Database Search


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

MMsINC code: MMs02569742

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C25H25NO3/c1-2-3-7-19-10-16-23(17-11-19)26-24(27)18-29-25(28)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-6,8-17H,2-3,7,18H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.081 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -8.209	SlogP: 5.49167	Reactive groups: 0

Topological Properties
Globularity: 0.0131112	Sterimol/B1: 2.39443	Sterimol/B2: 3.95525	Sterimol/B3: 4.58763
Sterimol/B4: 6.64345	Sterimol/L: 24.6032

Surface and Volume Properties
Accessible surface: 732.86	Positive charged surface: 435.4	Negative charged surface: 287.42	Volume: 394.125
Hydrophobic surface: 626.278	Hydrophilic surface: 106.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.