MMsINC Database Search


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MMsINC code: MMs01675745

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O1CCN(CC1)C(=O)\C(=C\c1cc(ccc1C)C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H23N3O2/c1-15-7-8-16(2)17(13-15)14-18(22(26)25-9-11-27-12-10-25)21-23-19-5-3-4-6-20(19)24-21/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.445 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.19917	SlogP: 3.57914	Reactive groups: 0

Topological Properties
Globularity: 0.153287	Sterimol/B1: 3.34321	Sterimol/B2: 5.1652	Sterimol/B3: 5.49104
Sterimol/B4: 7.27322	Sterimol/L: 14.3618

Surface and Volume Properties
Accessible surface: 599.246	Positive charged surface: 395.732	Negative charged surface: 203.514	Volume: 358.375
Hydrophobic surface: 529.059	Hydrophilic surface: 70.187

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: no related molecules available.