MMsINC Database Search


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MMsINC code: MMs01611137

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H23N3O2/c26-21(11-10-18-16-23-20-9-5-4-8-19(18)20)24-12-14-25(15-13-24)22(27)17-6-2-1-3-7-17/h1-9,16,23H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1277 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -3.64163	SlogP: 3.08507	Reactive groups: 0

Topological Properties
Globularity: 0.0919974	Sterimol/B1: 2.43448	Sterimol/B2: 3.44799	Sterimol/B3: 5.26426
Sterimol/B4: 8.33958	Sterimol/L: 16.8358

Surface and Volume Properties
Accessible surface: 643.931	Positive charged surface: 408.223	Negative charged surface: 231.114	Volume: 357.125
Hydrophobic surface: 532.942	Hydrophilic surface: 110.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.