MMsINC Database Search


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

MMsINC code: MMs00550323

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C25H25NO3/c1-2-3-17-28-25(27)22-11-13-23(14-12-22)26-18-20-9-15-24(16-10-20)29-19-21-7-5-4-6-8-21/h4-16,18H,2-3,17,19H2,1H3/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4675 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.55383	SlogP: 6.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0136976	Sterimol/B1: 2.11699	Sterimol/B2: 3.23791	Sterimol/B3: 3.59289
Sterimol/B4: 6.75774	Sterimol/L: 26.9163

Surface and Volume Properties
Accessible surface: 761.705	Positive charged surface: 475.474	Negative charged surface: 286.231	Volume: 397.125
Hydrophobic surface: 674.902	Hydrophilic surface: 86.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.