MMsINC Database Search


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

MMsINC code: MMs00126817

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)CC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO2/c1-15(2)14-21(26)24-23(18-10-8-16(3)9-11-18)22-19-7-5-4-6-17(19)12-13-20(22)25/h4-13,15,23,25H,14H2,1-3H3,(H,24,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4428 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.52833	SlogP: 5.20102	Reactive groups: 0

Topological Properties
Globularity: 0.229948	Sterimol/B1: 2.42465	Sterimol/B2: 4.3255	Sterimol/B3: 5.50695
Sterimol/B4: 10.9379	Sterimol/L: 15.2618

Surface and Volume Properties
Accessible surface: 623.755	Positive charged surface: 380.336	Negative charged surface: 234.504	Volume: 358.875
Hydrophobic surface: 540.517	Hydrophilic surface: 83.238

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

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.