MMsINC Database Search


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MMsINC code: MMs01981173

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCC(C)C)C(=O)C=1C(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O3/c1-14(2)12-13-23-17-11-7-6-10-16(17)19(24)18(21(23)26)20(25)22-15-8-4-3-5-9-15/h3-11,14,24H,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7382 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.34872	SlogP: 3.9871	Reactive groups: 0

Topological Properties
Globularity: 0.03312	Sterimol/B1: 2.11622	Sterimol/B2: 2.97568	Sterimol/B3: 4.41676
Sterimol/B4: 9.07232	Sterimol/L: 17.1918

Surface and Volume Properties
Accessible surface: 612.744	Positive charged surface: 372.033	Negative charged surface: 240.711	Volume: 344.5
Hydrophobic surface: 487.307	Hydrophilic surface: 125.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.