MMsINC Database Search


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

MMsINC code: MMs02754376

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C(CC)C)C

InChI:

InChI=1/C21H21NO2/c1-4-14(2)15-9-11-16(12-10-15)20-13-18(21(23)24-3)17-7-5-6-8-19(17)22-20/h5-14H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7895 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.76991	SlogP: 5.2019	Reactive groups: 0

Topological Properties
Globularity: 0.0298739	Sterimol/B1: 2.37628	Sterimol/B2: 4.86894	Sterimol/B3: 5.91408
Sterimol/B4: 6.36271	Sterimol/L: 17.0454

Surface and Volume Properties
Accessible surface: 602.191	Positive charged surface: 382.388	Negative charged surface: 208.141	Volume: 326
Hydrophobic surface: 507.076	Hydrophilic surface: 95.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.