MMsINC Database Search


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

MMsINC code: MMs00198727

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

OC(=O)C1CC=CCC1C(=O)N(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO3/c23-20(18-13-7-8-14-19(18)21(24)25)22(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-12,18-19H,13-15H2,(H,24,25)/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.783 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -3.17618	SlogP: 4.1532	Reactive groups: 0

Topological Properties
Globularity: 0.272326	Sterimol/B1: 2.47619	Sterimol/B2: 4.0257	Sterimol/B3: 5.45342
Sterimol/B4: 9.47255	Sterimol/L: 12.4129

Surface and Volume Properties
Accessible surface: 551.616	Positive charged surface: 327.303	Negative charged surface: 224.313	Volume: 325.5
Hydrophobic surface: 442.851	Hydrophilic surface: 108.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00198728
ASINEX-ZINC00864324