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MMsINC code: MMs00994242

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

o1c2c(c(C(=O)Nc3ccccc3)c1C)c(CN1CCN(CC1)C)c(O)cc2

InChI:

InChI=1/C22H25N3O3/c1-15-20(22(27)23-16-6-4-3-5-7-16)21-17(18(26)8-9-19(21)28-15)14-25-12-10-24(2)11-13-25/h3-9,26H,10-14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.384 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.66982	SlogP: 3.71292	Reactive groups: 0

Topological Properties
Globularity: 0.228912	Sterimol/B1: 2.31774	Sterimol/B2: 3.34404	Sterimol/B3: 6.5032
Sterimol/B4: 9.85	Sterimol/L: 13.1819

Surface and Volume Properties
Accessible surface: 626.73	Positive charged surface: 441.944	Negative charged surface: 180.617	Volume: 371.375
Hydrophobic surface: 546.87	Hydrophilic surface: 79.86

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

MMs00994243
CHEMDIV-ZINC05182681