MMsINC Database Search


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MMsINC code: MMs00892568

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cc2nc(n(c2cc1)-c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C22H25N3O2/c1-15(2)17-4-7-19(8-5-17)25-16(3)23-20-14-18(6-9-21(20)25)22(26)24-10-12-27-13-11-24/h4-9,14-15H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.33 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.35072	SlogP: 3.92972	Reactive groups: 0

Topological Properties
Globularity: 0.0530287	Sterimol/B1: 2.17757	Sterimol/B2: 2.64927	Sterimol/B3: 4.34955
Sterimol/B4: 8.52308	Sterimol/L: 18.6234

Surface and Volume Properties
Accessible surface: 646.114	Positive charged surface: 449.544	Negative charged surface: 196.57	Volume: 364.75
Hydrophobic surface: 531.993	Hydrophilic surface: 114.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.