MMsINC Database Search


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

MMsINC code: MMs01179514

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ncccc1)C1CCCCC1)cccc2

InChI:

InChI=1/C21H22N2O2/c24-21(20-14-16-8-4-5-12-19(16)25-20)23(18-10-2-1-3-11-18)15-17-9-6-7-13-22-17/h4-9,12-14,18H,1-3,10-11,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6051 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.15709	SlogP: 5.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0940737	Sterimol/B1: 2.87904	Sterimol/B2: 3.15122	Sterimol/B3: 3.92506
Sterimol/B4: 8.20729	Sterimol/L: 15.7236

Surface and Volume Properties
Accessible surface: 577.554	Positive charged surface: 390.031	Negative charged surface: 181.473	Volume: 336.125
Hydrophobic surface: 551.213	Hydrophilic surface: 26.341

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.