MMsINC Database Search


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MMsINC code: MMs01143657

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCCCCC)-c1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-3-4-8-15-23-22(26)21-16-20(17-11-13-19(27-2)14-12-17)24-25(21)18-9-6-5-7-10-18/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0013 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.84282	SlogP: 4.4679	Reactive groups: 0

Topological Properties
Globularity: 0.0198511	Sterimol/B1: 2.87134	Sterimol/B2: 2.99582	Sterimol/B3: 3.30983
Sterimol/B4: 11.4207	Sterimol/L: 18.8486

Surface and Volume Properties
Accessible surface: 694.285	Positive charged surface: 463.432	Negative charged surface: 230.853	Volume: 372
Hydrophobic surface: 609.363	Hydrophilic surface: 84.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.