MMsINC Database Search


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

MMsINC code: MMs00730100

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CCNC(=O)Cc1c2c(ccc1)cccc2)c1ccccc1C

InChI:

InChI=1/C21H21NO2/c1-16-7-2-5-12-20(16)24-14-13-22-21(23)15-18-10-6-9-17-8-3-4-11-19(17)18/h2-12H,13-15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.291 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.47555	SlogP: 3.88589	Reactive groups: 0

Topological Properties
Globularity: 0.0381042	Sterimol/B1: 2.63841	Sterimol/B2: 2.97913	Sterimol/B3: 3.86055
Sterimol/B4: 6.74716	Sterimol/L: 18.04

Surface and Volume Properties
Accessible surface: 615.923	Positive charged surface: 375.658	Negative charged surface: 231.669	Volume: 328.375
Hydrophobic surface: 580.788	Hydrophilic surface: 35.135

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.