MMsINC Database Search


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

MMsINC code: MMs00731882

Type: Neutral
Formula: C₂₅H₁₉NO₃

SMILES:

o1cccc1C(=O)c1c2c(n(c1)CCOc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C25H19NO3/c27-25(24-13-6-15-28-24)21-17-26(22-11-4-3-10-20(21)22)14-16-29-23-12-5-8-18-7-1-2-9-19(18)23/h1-13,15,17H,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.28 kcal/mol

Physical Properties
Molecular Weight: 381.431 g/mol	logS: -7.11577	SlogP: 5.9639	Reactive groups: 0

Topological Properties
Globularity: 0.0869952	Sterimol/B1: 3.48982	Sterimol/B2: 5.44225	Sterimol/B3: 5.99322
Sterimol/B4: 7.60763	Sterimol/L: 18.0267

Surface and Volume Properties
Accessible surface: 677.798	Positive charged surface: 346.537	Negative charged surface: 314.237	Volume: 371.625
Hydrophobic surface: 628.523	Hydrophilic surface: 49.275

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.