MMsINC Database Search


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MMsINC code: MMs00326253

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O1C=C(C(=O)c2c1c(CN(CC=C)CC=C)c(O)cc2)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-3-12-23(13-4-2)14-18-20(24)11-10-17-21(25)19(15-26-22(17)18)16-8-6-5-7-9-16/h3-11,15,24H,1-2,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8087 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.76124	SlogP: 4.4488	Reactive groups: 1

Topological Properties
Globularity: 0.0752318	Sterimol/B1: 2.29186	Sterimol/B2: 3.57359	Sterimol/B3: 3.61882
Sterimol/B4: 9.56786	Sterimol/L: 16.4263

Surface and Volume Properties
Accessible surface: 597.792	Positive charged surface: 359.867	Negative charged surface: 237.925	Volume: 346.625
Hydrophobic surface: 440.182	Hydrophilic surface: 157.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00326254
ASINEX-ZINC04341575