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MMsINC code: MMs03333190

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCN(CC2)CC)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-2-23-10-12-24(13-11-23)14-18-20(25)9-8-17-21(26)19(15-27-22(17)18)16-6-4-3-5-7-16/h3-9,15,26H,2,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.879 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.1588	SlogP: 2.9003	Reactive groups: 1

Topological Properties
Globularity: 0.090787	Sterimol/B1: 2.61037	Sterimol/B2: 3.2334	Sterimol/B3: 5.45905
Sterimol/B4: 6.73778	Sterimol/L: 18.4943

Surface and Volume Properties
Accessible surface: 633.409	Positive charged surface: 427.658	Negative charged surface: 200.187	Volume: 360
Hydrophobic surface: 547.334	Hydrophilic surface: 86.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03333191
PUBCHEM-ZINC05644199