MMsINC Database Search


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MMsINC code: MMs00458259

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

OC=1C(CC)=C(N(C(=O)C=1CCCC)c1ncccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-3-5-13-18-21(25)17(4-2)20(16-11-7-6-8-12-16)24(22(18)26)19-14-9-10-15-23-19/h6-12,14-15,25H,3-5,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3676 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.29689	SlogP: 5.2518	Reactive groups: 0

Topological Properties
Globularity: 0.103932	Sterimol/B1: 2.63584	Sterimol/B2: 4.5654	Sterimol/B3: 5.58241
Sterimol/B4: 6.66413	Sterimol/L: 16.3552

Surface and Volume Properties
Accessible surface: 610.801	Positive charged surface: 409.074	Negative charged surface: 201.727	Volume: 355.25
Hydrophobic surface: 507.751	Hydrophilic surface: 103.05

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.