MMsINC Database Search


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

MMsINC code: MMs00664152

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(NC(C)c1cc2c(cc1)cccc2)CCc1ccccc1

InChI:

InChI=1/C21H21NO/c1-16(19-13-12-18-9-5-6-10-20(18)15-19)22-21(23)14-11-17-7-3-2-4-8-17/h2-10,12-13,15-16H,11,14H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8263 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.44739	SlogP: 4.74527	Reactive groups: 0

Topological Properties
Globularity: 0.063878	Sterimol/B1: 2.09542	Sterimol/B2: 3.08416	Sterimol/B3: 4.53502
Sterimol/B4: 6.97524	Sterimol/L: 18.6761

Surface and Volume Properties
Accessible surface: 600.631	Positive charged surface: 342.253	Negative charged surface: 247.239	Volume: 319.875
Hydrophobic surface: 545.942	Hydrophilic surface: 54.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.