MMsINC Database Search


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MMsINC code: MMs00334398

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)CNCc1ccncc1

InChI:

InChI=1/C22H24N2O2/c1-17-3-5-19(6-4-17)16-26-21-8-7-20(13-22(21)25-2)15-24-14-18-9-11-23-12-10-18/h3-13,24H,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2546 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.97772	SlogP: 5.06662	Reactive groups: 0

Topological Properties
Globularity: 0.0699949	Sterimol/B1: 3.56619	Sterimol/B2: 4.43405	Sterimol/B3: 5.07861
Sterimol/B4: 6.31098	Sterimol/L: 20.0441

Surface and Volume Properties
Accessible surface: 689.796	Positive charged surface: 490.096	Negative charged surface: 199.7	Volume: 361
Hydrophobic surface: 632.33	Hydrophilic surface: 57.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00334399
ASINEX-ZINC04413621