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MMsINC code: MMs03185338

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)CNCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1153 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.98393	SlogP: 5.1483	Reactive groups: 0

Topological Properties
Globularity: 0.0909216	Sterimol/B1: 2.39862	Sterimol/B2: 3.71724	Sterimol/B3: 4.94195
Sterimol/B4: 9.07821	Sterimol/L: 19.397

Surface and Volume Properties
Accessible surface: 692.93	Positive charged surface: 468.089	Negative charged surface: 224.841	Volume: 361
Hydrophobic surface: 620.174	Hydrophilic surface: 72.756

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

MMs03185339
PUBCHEM-ZINC04935190