MMsINC Database Search


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MMsINC code: MMs00877441

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H23N3O3/c26-20(14-18-17-8-4-5-9-19(17)23-21(18)22(27)28)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1829 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -3.71334	SlogP: 3.01937	Reactive groups: 0

Topological Properties
Globularity: 0.0874609	Sterimol/B1: 2.72612	Sterimol/B2: 4.46934	Sterimol/B3: 6.40637
Sterimol/B4: 6.87398	Sterimol/L: 18.202

Surface and Volume Properties
Accessible surface: 644.919	Positive charged surface: 418.878	Negative charged surface: 222.868	Volume: 363.375
Hydrophobic surface: 508.337	Hydrophilic surface: 136.582

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.